2-(4-hydroxyphenyl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 614137
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(Cc2cc(ccc2)C)CC(CNC(=O)Cc2ccc(cc2)O)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)O)NCC1CCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-3-2-4-18(11-16)14-23-10-9-19(15-23)13-22-21(25)12-17-5-7-20(24)8-6-17/h2-8,11,19,24H,9-10,12-15H2,1H3,(H,22,25)
• InChIKey: FUHSAIXRRWRRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-hydroxyphenyl)-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-(4-hydroxyphenyl)-N-{[1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.665386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22789823
• LogD (pH = 7.4): 1.2793342
• Log P: 2.5395806
• 摩尔折射率: 101.2885 cm^3
• 极化性: 39.036694 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6