methyl 3-[(2-methoxyphenyl)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: 390546
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC)cccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1ccccc1OC
• InChI: InChI=1S/C25H27N3O5/c1-31-21-6-4-3-5-19(21)16-27-12-9-20-24(25(30)32-2)22(15-23(29)28(20)14-13-27)33-17-18-7-10-26-11-8-18/h3-8,10-11,15H,9,12-14,16-17H2,1-2H3
• InChIKey: RWXSDLZGUGYPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.33317754
• LogD (pH = 7.4): 1.3275037
• Log P: 1.5945797
• 摩尔折射率: 125.8713 cm^3
• 极化性: 47.736298 Å^3
• 极化表面积: 81.2 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: 2.43
• LOG S: -2.76
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6