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

• ChemBase编号: 571393
• 分子式: C26H25ClFN3O4
• 平均质量: 497.9458032
• 单一同位素质量: 497.1517622
• SMILES: N1(C(=O)c2c(F)cccc2Cl)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(Cc2ccccn2)C(=O)CN(C1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H25ClFN3O4/c1-34-20-8-4-6-18(12-20)17-35-21-14-30(13-19-7-2-3-11-29-19)24(32)16-31(15-21)26(33)25-22(27)9-5-10-23(25)28/h2-12,21H,13-17H2,1H3
• InChIKey: XEUCZARDWHCODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-6-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-chloro-6-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2-chloro-6-fluorobenzoyl)-6-[(3-methoxybenzyl)oxy]-1-(2-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.37269
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1150348
• LogD (pH = 7.4): 3.132491
• Log P: 3.1327188
• 摩尔折射率: 129.4052 cm^3
• 极化性: 49.63892 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: -4.3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6