N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

• ChemBase编号: 734740
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(scc1CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)N
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1csc(n1)N
• InChI: InChI=1S/C17H21N3O3S/c1-3-23-15-6-4-12(8-11(15)2)14(21)5-7-16(22)19-9-13-10-24-17(18)20-13/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,18,20)(H,19,22)
• InChIKey: UGCFBUQZBMWZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.587134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.773959
• LogD (pH = 7.4): 1.8047022
• Log P: 1.8051095
• 摩尔折射率: 93.7985 cm^3
• 极化性: 35.460136 Å^3
• 极化表面积: 94.31 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 8