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

• ChemBase编号: 662973
• 分子式: C21H27N5O5
• 平均质量: 429.46958
• 单一同位素质量: 429.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCn1ncnc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C21H27N5O5/c1-30-21(29)20-16-6-8-24(18(27)7-9-25-14-22-13-23-25)10-11-26(16)19(28)12-17(20)31-15-4-2-3-5-15/h12-15H,2-11H2,1H3
• InChIKey: QOHJMSRNYNAVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -0.2447417
• LogD (pH = 7.4): -0.24450174
• Log P: -0.24449869
• 摩尔折射率: 125.3 cm^3
• 极化性: 42.564613 Å^3
• 极化表面积: 106.86 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: 8
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.83
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 6