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

• ChemBase编号: 345505
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccncc1)OC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccc(c1)F)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C24H25FN4O3/c1-32-21-14-22(30)29-12-11-28(16-17-5-8-26-9-6-17)10-7-20(29)23(21)24(31)27-15-18-3-2-4-19(25)13-18/h2-6,8-9,13-14H,7,10-12,15-16H2,1H3,(H,27,31)
• InChIKey: KEUBKGHUHVOTIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6330683
• LogD (pH = 7.4): 0.7701553
• Log P: 0.93245894
• 摩尔折射率: 121.5743 cm^3
• 极化性: 45.32876 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.93
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5