N-[(4-hydroxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 835127
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)CCN1CCCC1=O)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c24-18-7-5-16(6-8-18)14-23(15-17-3-1-10-21-13-17)20(26)9-12-22-11-2-4-19(22)25/h1,3,5-8,10,13,24H,2,4,9,11-12,14-15H2
• InChIKey: UFQWJPQZRWBPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(4-hydroxybenzyl)-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.488857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8548742
• LogD (pH = 7.4): 0.9226668
• Log P: 0.9271808
• 摩尔折射率: 98.6034 cm^3
• 极化性: 37.88836 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.4
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7