2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 488977
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(nc(sc1)C)C(=O)NCCc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)CCNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-13(2)8-10-22-16-6-4-5-15(11-16)7-9-19-18(21)17-12-23-14(3)20-17/h4-6,11-13H,7-10H2,1-3H3,(H,19,21)
• InChIKey: ZGNIBSFHHSSUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{2-[3-(3-methylbutoxy)phenyl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6816483
• LogD (pH = 7.4): 3.681651
• Log P: 3.681651
• 摩尔折射率: 93.5632 cm^3
• 极化性: 35.871647 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.61
• LOG S: -4.71
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8