N-[(3-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}phenyl)methyl]propanamide

• ChemBase编号: 525954
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(cc(c2cc(CNC(=O)CC)ccc2)cc1)OC)NCC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)c1cccc(c1)CNC(=O)CC
• InChI: InChI=1S/C20H25N3O3/c1-4-19(24)22-13-14-7-6-8-15(11-14)16-9-10-17(18(12-16)26-3)23-20(25)21-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,24)(H2,21,23,25)
• InChIKey: FZJCAOOWOWUILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.988248
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5925994
• LogD (pH = 7.4): 2.592589
• Log P: 2.5925996
• 摩尔折射率: 103.3865 cm^3
• 极化性: 40.21884 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7