N-[2-methyl-6-(propan-2-yl)phenyl]-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide

• ChemBase编号: 608720
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(NC(=O)CN(C(c2nccs2)C)C)c(C(C)C)cccc1C
• Canonical SMILES: O=C(CN(C(c1nccs1)C)C)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C18H25N3OS/c1-12(2)15-8-6-7-13(3)17(15)20-16(22)11-21(5)14(4)18-19-9-10-23-18/h6-10,12,14H,11H2,1-5H3,(H,20,22)
• InChIKey: KTKKOQOSLBHSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-6-(propan-2-yl)phenyl]-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide
• 别名: N-(2-isopropyl-6-methylphenyl)-2-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.651066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5450163
• LogD (pH = 7.4): 3.8796039
• Log P: 3.8860817
• 摩尔折射率: 97.2239 cm^3
• 极化性: 36.837048 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6