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

• ChemBase编号: 361268
• 分子式: C27H29N3O6
• 平均质量: 491.53566
• 单一同位素质量: 491.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccc(cc1)OC)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H29N3O6/c1-34-21-8-5-19(6-9-21)7-10-24(31)29-13-11-22-26(27(33)35-2)23(16-25(32)30(22)15-14-29)36-18-20-4-3-12-28-17-20/h3-6,8-9,12,16-17H,7,10-11,13-15,18H2,1-2H3
• InChIKey: QOCIPHVTUHQFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(4-methoxyphenyl)propanoyl]-7-oxo-9-(3-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3161715
• LogD (pH = 7.4): 1.3750901
• Log P: 1.3759093
• 摩尔折射率: 134.8528 cm^3
• 极化性: 51.125378 Å^3
• 极化表面积: 98.27 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: 0
• Log P: 1.58
• LOG S: -3.96
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7