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

• ChemBase编号: 560847
• 分子式: C24H29N3O6
• 平均质量: 455.50356
• 单一同位素质量: 455.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1OCCC1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C24H29N3O6/c1-31-24(30)22-18-8-11-26(23(29)19-5-3-15-32-19)12-13-27(18)21(28)16-20(22)33-14-2-4-17-6-9-25-10-7-17/h6-7,9-10,16,19H,2-5,8,11-15H2,1H3
• InChIKey: GFJOQIYZCQMOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(oxolane-2-carbonyl)-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 7-oxo-3-(oxolane-2-carbonyl)-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(4-pyridinyl)propoxy]-3-(tetrahydro-2-furanylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 19.93779
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08555378
• LogD (pH = 7.4): 0.42386928
• Log P: 0.43153423
• 摩尔折射率: 122.1624 cm^3
• 极化性: 46.309868 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 7