N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 627392
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1nccs1)CCO)c1ccc(cc1)OC
• Canonical SMILES: OCCN(C(=O)C1(CC1(C)C)c1ccc(cc1)OC)Cc1nccs1
• InChI: InChI=1S/C19H24N2O3S/c1-18(2)13-19(18,14-4-6-15(24-3)7-5-14)17(23)21(9-10-22)12-16-20-8-11-25-16/h4-8,11,22H,9-10,12-13H2,1-3H3
• InChIKey: IEEAIXVCATZROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-(2-hydroxyethyl)-1-(4-methoxyphenyl)-2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.08221
• LogD (pH = 7.4): 2.082401
• Log P: 2.0824037
• 摩尔折射率: 97.1817 cm^3
• 极化性: 37.902283 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7