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

• ChemBase编号: 442898
• 分子式: C27H30N2O5S
• 平均质量: 494.6025
• 单一同位素质量: 494.18754307
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1c(OC)cccc1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C27H30N2O5S/c1-32-23-10-4-3-7-20(23)8-5-13-28-14-11-22-26(27(31)33-2)24(19-25(30)29(22)16-15-28)34-17-12-21-9-6-18-35-21/h3-10,18-19H,11-17H2,1-2H3/b8-5+
• InChIKey: NHUSUZTYLNXROV-VMPITWQZSA-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-[2-(thiophen-2-yl)ethoxy]-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-[2-(thiophen-2-yl)ethoxy]-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-[2-(2-thienyl)ethoxy]-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): 2.3028107
• LogD (pH = 7.4): 3.5259151
• Log P: 3.6237104
• 摩尔折射率: 140.1021 cm^3
• 极化性: 52.57131 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.81
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8