methyl 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 319720
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc(nc1C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C26H31N5O5/c1-18-27-19(2)31(28-18)17-24(33)29-12-11-21-25(26(34)35-3)22(16-23(32)30(21)14-13-29)36-15-7-10-20-8-5-4-6-9-20/h4-6,8-9,16H,7,10-15,17H2,1-3H3
• InChIKey: PKVBGHFXQJAPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6796192
• LogD (pH = 7.4): 1.6804168
• Log P: 1.680427
• 摩尔折射率: 147.2211 cm^3
• 极化性: 50.75048 Å^3
• 极化表面积: 106.86 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: 8
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.02
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 8