2-[4-({[(3-chlorophenyl)methyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 773427
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CCCN(C(=O)Nc1ccc(cc1)CC(=O)NC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-3-11-24(14-16-5-4-6-17(21)12-16)20(26)23-18-9-7-15(8-10-18)13-19(25)22-2/h4-10,12H,3,11,13-14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: ZXQRMHDMNLGQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(3-chlorophenyl)methyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[4-({[(3-chlorophenyl)methyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: 2-[4-({[(3-chlorobenzyl)(propyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.372932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5870926
• LogD (pH = 7.4): 3.5870922
• Log P: 3.5870926
• 摩尔折射率: 106.1076 cm^3
• 极化性: 40.053383 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7