3-[(2-fluoro-4-methoxyphenyl)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: 609701
• 分子式: C25H30FN5O4
• 平均质量: 483.5352032
• 单一同位素质量: 483.22818269
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)F)CC2)OC)C(=O)NCCCn1cncc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cncc1)CCN(CC2)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C25H30FN5O4/c1-34-19-5-4-18(20(26)14-19)16-29-10-6-21-24(22(35-2)15-23(32)31(21)13-12-29)25(33)28-7-3-9-30-11-8-27-17-30/h4-5,8,11,14-15,17H,3,6-7,9-10,12-13,16H2,1-2H3,(H,28,33)
• InChIKey: JXGLIGLYTREKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4-methoxyphenyl)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-[(2-fluoro-4-methoxyphenyl)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-(2-fluoro-4-methoxybenzyl)-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: 14.564823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3175583
• LogD (pH = 7.4): 0.11719755
• Log P: 0.23487362
• 摩尔折射率: 132.3877 cm^3
• 极化性: 49.283623 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.04
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7