methyl 3-[(4-methyl-1H-imidazol-5-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 481646
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nc[nH]1)C)CC2)OCCCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1[nH]cnc1C
• InChI: InChI=1S/C24H29N5O4/c1-17-19(27-16-26-17)15-28-9-7-20-23(24(31)32-2)21(13-22(30)29(20)11-10-28)33-12-4-6-18-5-3-8-25-14-18/h3,5,8,13-14,16H,4,6-7,9-12,15H2,1-2H3,(H,26,27)
• InChIKey: LVLWOIWLHIBPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methyl-1H-imidazol-5-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(5-methyl-3H-imidazol-4-yl)methyl]-7-oxo-9-[3-(pyridin-3-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-methyl-1H-imidazol-5-yl)methyl]-7-oxo-9-[3-(3-pyridinyl)propoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.055657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.457559
• LogD (pH = 7.4): 0.25594062
• Log P: 0.41838208
• 摩尔折射率: 126.1879 cm^3
• 极化性: 47.42475 Å^3
• 极化表面积: 100.65 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: 1.27
• LOG S: -3.79
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 8