N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 696836
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(c(sc1C)CNC(=O)C(Nc1cc(OC)ccc1)CC)CC
• Canonical SMILES: CCC(C(=O)NCc1sc(nc1CC)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H25N3O2S/c1-5-15-17(24-12(3)20-15)11-19-18(22)16(6-2)21-13-8-7-9-14(10-13)23-4/h7-10,16,21H,5-6,11H2,1-4H3,(H,19,22)
• InChIKey: JJYPSTKANZRRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 13.968141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7435124
• LogD (pH = 7.4): 2.7450128
• Log P: 2.745032
• 摩尔折射率: 97.8006 cm^3
• 极化性: 37.137894 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 3.18
• LOG S: -4.45
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8