N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide

• ChemBase编号: 628817
• 分子式: C18H27NO2
• 平均质量: 289.41248
• 单一同位素质量: 289.20417911
• SMILES: C(=O)(N(C1CC1)CCC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CC1
• InChI: InChI=1S/C18H27NO2/c1-4-12-19(16-8-9-16)17(20)15-7-5-6-14(13-15)10-11-18(2,3)21/h5-7,13,16,21H,4,8-12H2,1-3H3
• InChIKey: AIBYORCIVGXGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide
• IUPAC传统名: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide
• 别名: N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2791648
• LogD (pH = 7.4): 3.279165
• Log P: 3.279165
• 摩尔折射率: 86.6425 cm^3
• 极化性: 33.229675 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7