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

• ChemBase编号: 335080
• 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)c1c(C)cccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C25H25N3O5/c1-17-7-3-4-9-19(17)24(30)27-12-10-20-23(25(31)32-2)21(15-22(29)28(20)14-13-27)33-16-18-8-5-6-11-26-18/h3-9,11,15H,10,12-14,16H2,1-2H3
• InChIKey: WSDKUCYDISMYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylbenzoyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbenzoyl)-7-oxo-9-(2-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): 1.6958654
• LogD (pH = 7.4): 1.7036397
• Log P: 1.7037399
• 摩尔折射率: 124.2562 cm^3
• 极化性: 46.468876 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: -4.77
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5