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

• ChemBase编号: 388698
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC(CC)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: CCC(CC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccnc1)C
• InChI: InChI=1S/C23H29N3O5/c1-4-16(2)12-20(27)25-9-7-18-22(23(29)30-3)19(13-21(28)26(18)11-10-25)31-15-17-6-5-8-24-14-17/h5-6,8,13-14,16H,4,7,9-12,15H2,1-3H3
• InChIKey: ZFMWISCAPNEAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-methylpentanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methylpentanoyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methylpentanoyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 1.0716263
• LogD (pH = 7.4): 1.1305451
• Log P: 1.1313645
• 摩尔折射率: 117.4442 cm^3
• 极化性: 44.54244 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: 1.55
• LOG S: -3.54
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6