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

• ChemBase编号: 404327
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1c(CCC(=O)NC)cccc1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1ccccc1CCC(=O)NC)C
• InChI: InChI=1S/C19H26N4O2S/c1-4-7-18-22-13(2)16(26-18)12-21-19(25)23-15-9-6-5-8-14(15)10-11-17(24)20-3/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,20,24)(H2,21,23,25)
• InChIKey: CAEUAKKNWFJSSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.253053
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5141854
• LogD (pH = 7.4): 2.515366
• Log P: 2.5153818
• 摩尔折射率: 104.9871 cm^3
• 极化性: 39.502422 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8