4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 628780
• 分子式: C26H25ClFN3O4
• 平均质量: 497.9458032
• 单一同位素质量: 497.1517622
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C26H25ClFN3O4/c1-34-21-7-4-18(5-8-21)13-30-14-22(35-17-19-3-2-10-29-12-19)15-31(16-25(30)32)26(33)20-6-9-24(28)23(27)11-20/h2-12,22H,13-17H2,1H3
• InChIKey: VVAJCVCYZXKKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(3-chloro-4-fluorobenzoyl)-1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388613
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9910994
• LogD (pH = 7.4): 3.0504215
• Log P: 3.051247
• 摩尔折射率: 129.9274 cm^3
• 极化性: 49.6437 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: -3.85
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6