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

• ChemBase编号: 378023
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)C)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H25N3O5/c1-17-3-5-19(6-4-17)24(30)27-12-9-20-23(25(31)32-2)21(15-22(29)28(20)14-13-27)33-16-18-7-10-26-11-8-18/h3-8,10-11,15H,9,12-14,16H2,1-2H3
• InChIKey: HGCZRLIYJZRNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methylbenzoyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-methylbenzoyl)-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methylbenzoyl)-7-oxo-9-(4-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): 1.517995
• LogD (pH = 7.4): 1.6207396
• Log P: 1.622268
• 摩尔折射率: 124.7784 cm^3
• 极化性: 46.466507 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -4.56
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5