methyl 3-(2-ethylbutanoyl)-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: 415449
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(CC)CC)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccncc1)CC
• InChI: InChI=1S/C25H33N3O5/c1-4-19(5-2)24(30)27-13-10-20-23(25(31)32-3)21(17-22(29)28(20)15-14-27)33-16-6-7-18-8-11-26-12-9-18/h8-9,11-12,17,19H,4-7,10,13-16H2,1-3H3
• InChIKey: PVQXEAVGFQCLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethylbutanoyl)-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-(2-ethylbutanoyl)-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-(2-ethylbutanoyl)-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): 1.7745802
• LogD (pH = 7.4): 2.1128964
• Log P: 2.1205614
• 摩尔折射率: 126.8261 cm^3
• 极化性: 48.142982 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.1
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7