N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-3-methyl-3-phenylbutanamide

• ChemBase编号: 372049
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)CC(c1ccccc1)(C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)CC(c1ccccc1)(C)C)C1CC1
• InChI: InChI=1S/C21H25NO2/c1-21(2,17-8-4-3-5-9-17)14-20(24)22(18-11-12-18)15-16-7-6-10-19(23)13-16/h3-10,13,18,23H,11-12,14-15H2,1-2H3
• InChIKey: NAICTDGNHCLVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-3-methyl-3-phenylbutanamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-3-methyl-3-phenylbutanamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-3-methyl-3-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 9.414645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.169458
• LogD (pH = 7.4): 4.1653566
• Log P: 4.169511
• 摩尔折射率: 96.4106 cm^3
• 极化性: 37.59218 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.04
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6