methyl 3-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 333135
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC1CC=CCC1)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C24H29N3O4/c1-30-24(29)23-20-9-12-26(16-18-5-3-2-4-6-18)13-14-27(20)22(28)15-21(23)31-17-19-7-10-25-11-8-19/h2-3,7-8,10-11,15,18H,4-6,9,12-14,16-17H2,1H3
• InChIKey: WBIJQJJTVIOAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(cyclohex-3-en-1-ylmethyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexen-1-ylmethyl)-7-oxo-9-(4-pyridinylmethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1734579
• LogD (pH = 7.4): 0.6855781
• Log P: 1.7801394
• 摩尔折射率: 121.6571 cm^3
• 极化性: 45.70113 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.15
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6