4-ethenyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 725241
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)c2ccc(C=C)cc2)CC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H24N2O2/c1-2-16-6-8-19(9-7-16)21(25)22-13-18-10-11-23(15-18)14-17-4-3-5-20(24)12-17/h2-9,12,18,24H,1,10-11,13-15H2,(H,22,25)
• InChIKey: LKTJKMNFQGOSIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-ethenyl-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-4-vinylbenzamide

理论计算性质

JChem

• Acid pKa: 9.476875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45953336
• LogD (pH = 7.4): 2.2136025
• Log P: 3.0361316
• 摩尔折射率: 101.8822 cm^3
• 极化性: 38.730377 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: 2.47
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6