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

• ChemBase编号: 823957
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)nc(sc1)C
• Canonical SMILES: O=C(c1csc(n1)C)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C20H24N2O2S/c1-14-21-19(13-25-14)20(23)22(17-7-8-17)11-15-5-9-18(10-6-15)24-12-16-3-2-4-16/h5-6,9-10,13,16-17H,2-4,7-8,11-12H2,1H3
• InChIKey: FXKXWACURPYQIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6964555
• LogD (pH = 7.4): 3.6964583
• Log P: 3.6964583
• 摩尔折射率: 99.0369 cm^3
• 极化性: 38.09877 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.82
• LOG S: -5.14
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7