N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-[2-(phenylsulfanyl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 745423
• 分子式: C26H26FN3O4S
• 平均质量: 495.5657432
• 单一同位素质量: 495.16280555
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSc1ccccc1)CC2)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C26H26FN3O4S/c1-34-22-15-23(31)30-13-12-29(24(32)17-35-20-8-3-2-4-9-20)11-10-21(30)25(22)26(33)28-16-18-6-5-7-19(27)14-18/h2-9,14-15H,10-13,16-17H2,1H3,(H,28,33)
• InChIKey: UEKDGADHQIMOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-[2-(phenylsulfanyl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-[2-(phenylsulfanyl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(3-fluorobenzyl)-9-methoxy-7-oxo-3-[(phenylthio)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.64401
• LogD (pH = 7.4): 1.6440107
• Log P: 1.6440107
• 摩尔折射率: 135.7952 cm^3
• 极化性: 50.814957 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.49
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6