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

• ChemBase编号: 554496
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C27H29N3O5/c1-33-23-10-4-3-8-21(23)9-6-13-29-14-11-22-26(27(32)34-2)24(17-25(31)30(22)16-15-29)35-19-20-7-5-12-28-18-20/h3-10,12,17-18H,11,13-16,19H2,1-2H3/b9-6+
• InChIKey: JLPJHXZPJLYORE-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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): 0.82385796
• LogD (pH = 7.4): 2.1058807
• Log P: 2.2044954
• 摩尔折射率: 136.1899 cm^3
• 极化性: 51.24872 Å^3
• 极化表面积: 81.2 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: 2.9
• LOG S: -3.35
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7