N-(3-hydroxypropyl)-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 564692
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(C(=O)N(Cc2ccncc2)CCCO)C)C(=O)CCC1
• Canonical SMILES: OCCCN(C(=O)C(N1CCCC1=O)C)Cc1ccncc1
• InChI: InChI=1S/C16H23N3O3/c1-13(19-10-2-4-15(19)21)16(22)18(9-3-11-20)12-14-5-7-17-8-6-14/h5-8,13,20H,2-4,9-12H2,1H3
• InChIKey: BPWRSYCUAKPTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(3-hydroxypropyl)-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90172136
• LogD (pH = 7.4): -0.79373735
• Log P: -0.7921178
• 摩尔折射率: 82.9621 cm^3
• 极化性: 32.01577 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: -0.9
• LOG S: -0.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7