N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 640504
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N(C(=O)c1ccc(cc1)CCC(O)(C)C)(C1CC1)Cc1nccs1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-19(2,23)10-9-14-3-5-15(6-4-14)18(22)21(16-7-8-16)13-17-20-11-12-24-17/h3-6,11-12,16,23H,7-10,13H2,1-2H3
• InChIKey: QUSULEOJGPVCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-cyclopropyl-4-(3-hydroxy-3-methylbutyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8560734
• LogD (pH = 7.4): 2.8562646
• Log P: 2.856267
• 摩尔折射率: 96.5179 cm^3
• 极化性: 36.920403 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7