N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 427406
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCCC(=O)Nc1ccc(cc1C)C)CC
• InChI: InChI=1S/C22H29N3O3/c1-5-19(24-17-7-6-8-18(14-17)28-4)22(27)23-12-11-21(26)25-20-10-9-15(2)13-16(20)3/h6-10,13-14,19,24H,5,11-12H2,1-4H3,(H,23,27)(H,25,26)
• InChIKey: ZVYQEGNTBUNNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-{2-[(2,4-dimethylphenyl)carbamoyl]ethyl}-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 14.614732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4503794
• LogD (pH = 7.4): 3.4504952
• Log P: 3.450497
• 摩尔折射率: 113.6801 cm^3
• 极化性: 42.405346 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.39
• LOG S: -4.89
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 9