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

• ChemBase编号: 741796
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCC1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C24H29N3O5/c1-31-24(30)22-19-9-12-26(23(29)18-5-2-6-18)13-14-27(19)21(28)16-20(22)32-15-3-4-17-7-10-25-11-8-17/h7-8,10-11,16,18H,2-6,9,12-15H2,1H3
• InChIKey: UPLRKAGUUNASDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutanecarbonyl-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-cyclobutanecarbonyl-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclobutylcarbonyl)-7-oxo-9-[3-(4-pyridinyl)propoxy]-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): 0.86628604
• LogD (pH = 7.4): 1.204602
• Log P: 1.2122669
• 摩尔折射率: 120.4229 cm^3
• 极化性: 45.58714 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.74
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7