methyl 1-[(4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-2-carboxylate

• ChemBase ID: 382671
• Molecular Formular: C22H28N4O4S2
• Molecular Mass: 476.61212
• Monoisotopic Mass: 476.1551974
• SMILES: s1c(nnc1C)SCC(=O)N1Cc2c(OCC1)ccc(CN1C(C(=O)OC)CCCC1)c2
• Canonical SMILES: COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(CCO2)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C22H28N4O4S2/c1-15-23-24-22(32-15)31-14-20(27)26-9-10-30-19-7-6-16(11-17(19)13-26)12-25-8-4-3-5-18(25)21(28)29-2/h6-7,11,18H,3-5,8-10,12-14H2,1-2H3
• InChIKey: FUKUZCBFXGRDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[(4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperidine-2-carboxylate
• Synonyms: methyl 1-[(4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.686638
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9905698
• LogD (pH = 7.4): 1.9643191
• Log P: 2.0137563
• Molar Refractivity: 126.3004 cm^3
• Polarizability: 48.39418 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.05
• LOG S: -3.4
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6