methyl 9-(cyclopentyloxy)-3-[(5-ethylfuran-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 373072
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c12c(c(cc(=O)n1CCN(Cc1oc(cc1)CC)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H30N2O5/c1-3-16-8-9-18(29-16)15-24-11-10-19-22(23(27)28-2)20(30-17-6-4-5-7-17)14-21(26)25(19)13-12-24/h8-9,14,17H,3-7,10-13,15H2,1-2H3
• InChIKey: PIXKKGTYPASALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[(5-ethylfuran-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-[(5-ethylfuran-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(5-ethyl-2-furyl)methyl]-7-oxo-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): 0.5455231
• LogD (pH = 7.4): 2.11049
• Log P: 2.3824825
• 摩尔折射率: 115.4302 cm^3
• 极化性: 43.653088 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: 3.92
• LOG S: -2.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5