N-cyclopropyl-2-[4-({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 527601
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(c(sc1CC)CNC(=O)Nc1ccc(CC(=O)NC2CC2)cc1)C
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)Nc1ccc(cc1)CC(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O2S/c1-3-18-21-12(2)16(26-18)11-20-19(25)23-15-6-4-13(5-7-15)10-17(24)22-14-8-9-14/h4-7,14H,3,8-11H2,1-2H3,(H,22,24)(H2,20,23,25)
• InChIKey: VEOOATNVEPDIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-{4-[({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.526809
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.090555
• LogD (pH = 7.4): 2.0917928
• Log P: 2.091809
• 摩尔折射率: 102.9963 cm^3
• 极化性: 38.78035 Å^3
• 极化表面积: 83.12 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: 1.45
• LOG S: -3.15
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7