N-(3-{[(3-hydroxypropyl)[(4-methylphenyl)methyl]carbamoyl]amino}-4-methylphenyl)acetamide

• ChemBase编号: 643137
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1C)N(Cc1ccc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cc(ccc1C)NC(=O)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-5-8-18(9-6-15)14-24(11-4-12-25)21(27)23-20-13-19(22-17(3)26)10-7-16(20)2/h5-10,13,25H,4,11-12,14H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: AZPYRWBULILOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(3-hydroxypropyl)[(4-methylphenyl)methyl]carbamoyl]amino}-4-methylphenyl)acetamide
• IUPAC传统名: N-(3-{[(3-hydroxypropyl)[(4-methylphenyl)methyl]carbamoyl]amino}-4-methylphenyl)acetamide
• 别名: N-[3-({[(3-hydroxypropyl)(4-methylbenzyl)amino]carbonyl}amino)-4-methylphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.233378
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6836467
• LogD (pH = 7.4): 2.6836462
• Log P: 2.6836467
• 摩尔折射率: 110.1068 cm^3
• 极化性: 40.48643 Å^3
• 极化表面积: 81.67 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: 2.65
• LOG S: -4.16
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7