2-(4-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}phenyl)-N,N-dimethylacetamide

• ChemBase编号: 644528
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C)C)Cc1ccc(c2cc(c(NC(=O)NCC)cc2)OC)cc1
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)c1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-5-21-20(25)22-17-11-10-16(13-18(17)26-4)15-8-6-14(7-9-15)12-19(24)23(2)3/h6-11,13H,5,12H2,1-4H3,(H2,21,22,25)
• InChIKey: PZCGZZGGQLGQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}phenyl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}phenyl)-N,N-dimethylacetamide
• 别名: 2-(4'-{[(ethylamino)carbonyl]amino}-3'-methoxybiphenyl-4-yl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 11.989763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2256064
• LogD (pH = 7.4): 2.225596
• Log P: 2.2256067
• 摩尔折射率: 103.7656 cm^3
• 极化性: 40.21952 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.67
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6