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

• ChemBase编号: 362505
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(C)cccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C25H27N3O4/c1-18-5-3-4-6-20(18)16-27-12-9-21-24(25(30)31-2)22(15-23(29)28(21)14-13-27)32-17-19-7-10-26-11-8-19/h3-8,10-11,15H,9,12-14,16-17H2,1-2H3
• InChIKey: UCKMKHCSKLKOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methylphenyl)methyl]-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-[(2-methylphenyl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbenzyl)-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): -0.3307358
• LogD (pH = 7.4): 1.53883
• Log P: 2.2656722
• 摩尔折射率: 124.4493 cm^3
• 极化性: 46.97429 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6