4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 322556
• Molecular Formular: C22H29N5O4S2
• Molecular Mass: 491.62676
• Monoisotopic Mass: 491.16609643
• SMILES: N1(C(=O)CN(C(=O)CSc2sc(nn2)C)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C(N1CC(OCc2ccncc2)CN(C(=O)C1)CC1CCOCC1)CSc1nnc(s1)C
• InChI: InChI=1S/C22H29N5O4S2/c1-16-24-25-22(33-16)32-15-21(29)27-12-19(31-14-18-2-6-23-7-3-18)11-26(20(28)13-27)10-17-4-8-30-9-5-17/h2-3,6-7,17,19H,4-5,8-15H2,1H3
• InChIKey: CVBAKURNXMUDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.6392
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.22530015
• LogD (pH = 7.4): -0.12240133
• Log P: -0.120870315
• Molar Refractivity: 128.104 cm^3
• Polarizability: 49.006607 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.19
• LOG S: -2.07
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 8