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

• ChemBase编号: 657720
• 分子式: C25H24N2O5S
• 平均质量: 464.53346
• 单一同位素质量: 464.14059288
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc3c(c1)cccc3)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H24N2O5S/c1-30-25(29)24-20-8-9-26(15-18-13-17-5-2-3-7-21(17)32-18)10-11-27(20)23(28)14-22(24)31-16-19-6-4-12-33-19/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: RHXJIBZDIZPNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzofuran-2-ylmethyl)-7-oxo-9-(2-thienylmethoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7251309
• LogD (pH = 7.4): 2.445937
• Log P: 2.9619293
• 摩尔折射率: 127.1735 cm^3
• 极化性: 49.144154 Å^3
• 极化表面积: 72.22 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: 4.22
• LOG S: -4.1
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6