N-[3-({cyclopropyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)phenyl]butanamide

• ChemBase编号: 634340
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H25N3O2S/c1-3-5-19(24)21-15-6-4-7-16(12-15)22-20(25)23(17-9-10-17)13-18-11-8-14(2)26-18/h4,6-8,11-12,17H,3,5,9-10,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: VFSRVBMQRBJEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({cyclopropyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)phenyl]butanamide
• IUPAC传统名: N-[3-({cyclopropyl[(5-methylthiophen-2-yl)methyl]carbamoyl}amino)phenyl]butanamide
• 别名: N-{3-[({cyclopropyl[(5-methyl-2-thienyl)methyl]amino}carbonyl)amino]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.022461
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4563575
• LogD (pH = 7.4): 4.4563565
• Log P: 4.4563575
• 摩尔折射率: 107.252 cm^3
• 极化性: 39.7128 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7