N-[3-(2,6-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 524889
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(c(nc(s1)C)C)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C18H24N2O2S/c1-12-8-6-9-13(2)16(12)22-11-7-10-20(5)18(21)17-14(3)19-15(4)23-17/h6,8-9H,7,10-11H2,1-5H3
• InChIKey: VKSVAEVQRCSHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0476673
• LogD (pH = 7.4): 3.0477564
• Log P: 3.0477574
• 摩尔折射率: 94.4545 cm^3
• 极化性: 35.64563 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.91
• LOG S: -4.97
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6