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

• ChemBase编号: 361574
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: C(=O)(N(CC1CC1)CCC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)CCC(O)(C)C)CC1CC1
• InChI: InChI=1S/C19H29NO2/c1-4-12-20(14-16-8-9-16)18(21)17-7-5-6-15(13-17)10-11-19(2,3)22/h5-7,13,16,22H,4,8-12,14H2,1-3H3
• InChIKey: LIFZNVYPWMJNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide
• 别名: N-(cyclopropylmethyl)-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): 3.5941775
• LogD (pH = 7.4): 3.5941777
• Log P: 3.5941777
• 摩尔折射率: 91.3733 cm^3
• 极化性: 35.073097 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.76
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8