N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 597911
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C(=O)(c1c(nccc1)SC)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccnc1SC
• InChI: InChI=1S/C20H23N3O3S/c1-26-16-7-5-14(6-8-16)9-11-23-13-15(12-18(23)24)22-19(25)17-4-3-10-21-20(17)27-2/h3-8,10,15H,9,11-13H2,1-2H3,(H,22,25)
• InChIKey: CDSZJVDINIJVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.53016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1513927
• LogD (pH = 7.4): 2.1516714
• Log P: 2.1516752
• 摩尔折射率: 106.8802 cm^3
• 极化性: 40.818733 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: 3.0
• LOG S: -4.13
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5