N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase编号: 854456
• 分子式: C14H17Cl2FN2O3
• 平均质量: 351.2007832
• 单一同位素质量: 350.06002599
• SMILES: C(=O)(Nc1cc(c(cc1Cl)Cl)F)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)Nc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2FN2O3/c15-9-6-10(16)12(7-11(9)17)18-13(21)19-4-1-2-14(22,8-20)3-5-19/h6-7,20,22H,1-5,8H2,(H,18,21)
• InChIKey: AUWKUKFDUDDGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC传统名: N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• 别名: N-(2,4-dichloro-5-fluorophenyl)-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.827911
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7446429
• LogD (pH = 7.4): 1.7446276
• Log P: 1.7446431
• 摩尔折射率: 83.7679 cm^3
• 极化性: 31.580864 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2