3-[(3,4-difluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 625891
• 分子式: C24H27F2N5O3
• 平均质量: 471.4996864
• 单一同位素质量: 471.20819619
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)F)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H27F2N5O3/c1-34-21-14-22(32)31-12-11-29(15-17-3-4-18(25)19(26)13-17)9-5-20(31)23(21)24(33)28-6-2-8-30-10-7-27-16-30/h3-4,7,10,13-14,16H,2,5-6,8-9,11-12,15H2,1H3,(H,28,33)
• InChIKey: HBJVPKPLQKLNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)methyl]-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-difluorophenyl)methyl]-N-[3-(imidazol-1-yl)propyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-difluorobenzyl)-N-[3-(1H-imidazol-1-yl)propyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.757028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9156365
• LogD (pH = 7.4): 0.42841378
• Log P: 0.53524685
• 摩尔折射率: 126.1409 cm^3
• 极化性: 46.466106 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.38
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7