N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

• ChemBase编号: 786554
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: s1c(nnc1CCNC(=O)C(Nc1ccc(cc1)C)(c1ccccc1)C)N
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)NCCc1nnc(s1)N)C
• InChI: InChI=1S/C20H23N5OS/c1-14-8-10-16(11-9-14)23-20(2,15-6-4-3-5-7-15)18(26)22-13-12-17-24-25-19(21)27-17/h3-11,23H,12-13H2,1-2H3,(H2,21,25)(H,22,26)
• InChIKey: FCXWJDZBZKTTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[(4-methylphenyl)amino]-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.111713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.8883235
• LogD (pH = 7.4): 2.888379
• Log P: 2.8883798
• 摩尔折射率: 111.3116 cm^3
• 极化性: 40.87994 Å^3
• 极化表面积: 92.93 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: 2.1
• LOG S: -3.77
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7