N-[4-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 765763
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(csc1C)C(NC(=O)Cc1ccc(NC(=O)CCC)cc1)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-4-5-17(22)21-15-8-6-14(7-9-15)10-18(23)19-12(2)16-11-24-13(3)20-16/h6-9,11-12H,4-5,10H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: UZMGCWLCBDLWPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.155994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.566253
• LogD (pH = 7.4): 2.5670977
• Log P: 2.567109
• 摩尔折射率: 96.4088 cm^3
• 极化性: 36.59907 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7