2-(2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-4-methylphenoxy)acetamide

• ChemBase编号: 367897
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c2cc(c(NC(=O)NCC)cc2)OC)c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)c1cc(C)ccc1OCC(=O)N
• InChI: InChI=1S/C19H23N3O4/c1-4-21-19(24)22-15-7-6-13(10-17(15)25-3)14-9-12(2)5-8-16(14)26-11-18(20)23/h5-10H,4,11H2,1-3H3,(H2,20,23)(H2,21,22,24)
• InChIKey: JNRDEFDTPUORSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-4-methylphenoxy)acetamide
• IUPAC传统名: 2-(2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-4-methylphenoxy)acetamide
• 别名: 2-[(4'-{[(ethylamino)carbonyl]amino}-3'-methoxy-5-methylbiphenyl-2-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.931514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9742395
• LogD (pH = 7.4): 1.9742274
• Log P: 1.9742396
• 摩尔折射率: 100.2536 cm^3
• 极化性: 38.97749 Å^3
• 极化表面积: 102.68 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: 4
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7