1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 346431
• Molecular Formular: C22H29N3O3S
• Molecular Mass: 415.54896
• Monoisotopic Mass: 415.1929628
• SMILES: N1(C(=O)Cc2ncsc2)Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1cscn1
• InChI: InChI=1S/C22H29N3O3S/c1-27-14-18-3-2-6-24(12-18)11-17-4-5-21-19(9-17)13-25(7-8-28-21)22(26)10-20-15-29-16-23-20/h4-5,9,15-16,18H,2-3,6-8,10-14H2,1H3
• InChIKey: CWLOZDOIODYDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-4-(1,3-thiazol-4-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.057337
• LogD (pH = 7.4): 0.5759185
• Log P: 2.096064
• Molar Refractivity: 114.6618 cm^3
• Polarizability: 44.285183 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.56
• LOG S: -2.46
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5