2-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 637249
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(c1c(nccc1)OC)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-26-20-17(10-5-11-21-20)19(25)22-16-13-18(24)23(14-16)12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,16H,6,9,12-14H2,1H3,(H,22,25)
• InChIKey: ODRDGEBBSHZXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.194847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9679612
• LogD (pH = 7.4): 1.9680252
• Log P: 1.9680266
• 摩尔折射率: 98.7223 cm^3
• 极化性: 37.758656 Å^3
• 极化表面积: 71.53 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: 3.57
• LOG S: -4.1
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6