4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 451828
• 分子式: C26H25ClFN3O4
• 平均质量: 497.9458032
• 单一同位素质量: 497.1517622
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)CC(=O)N(CC(C1)OCc1ccncc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C26H25ClFN3O4/c1-34-21-5-2-18(3-6-21)13-30-14-22(35-17-19-8-10-29-11-9-19)15-31(16-25(30)32)26(33)23-7-4-20(28)12-24(23)27/h2-12,22H,13-17H2,1H3
• InChIKey: ZNUJOUAPIHBJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2-chloro-4-fluorobenzoyl)-1-(4-methoxybenzyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388582
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9468193
• LogD (pH = 7.4): 3.0497158
• Log P: 3.051247
• 摩尔折射率: 129.9274 cm^3
• 极化性: 49.636665 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: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.53
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6