N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

• ChemBase编号: 514537
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: C(=O)(CC(c1ccc(cc1)OC)c1ccccc1)N(CC1(CO)CCC1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(CC1(CO)CCC1)C
• InChI: InChI=1S/C23H29NO3/c1-24(16-23(17-25)13-6-14-23)22(26)15-21(18-7-4-3-5-8-18)19-9-11-20(27-2)12-10-19/h3-5,7-12,21,25H,6,13-17H2,1-2H3
• InChIKey: ICBKBHJQAPKPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.070536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2814994
• LogD (pH = 7.4): 3.2814996
• Log P: 3.2814996
• 摩尔折射率: 107.4048 cm^3
• 极化性: 41.956207 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8