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

• ChemBase编号: 678269
• 分子式: C22H29N5O5
• 平均质量: 443.49616
• 单一同位素质量: 443.21686905
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc(nc1C)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C22H29N5O5/c1-14-23-15(2)27(24-14)13-20(29)25-9-8-17-21(22(30)31-3)18(32-16-6-4-5-7-16)12-19(28)26(17)11-10-25/h12,16H,4-11,13H2,1-3H3
• InChIKey: OBUCWKSPNMVBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-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-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5355021
• LogD (pH = 7.4): 0.53629935
• Log P: 0.53630954
• 摩尔折射率: 129.6657 cm^3
• 极化性: 44.24171 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.92
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5