3-fluoro-N,5-dimethyl-N-[2-(phenylsulfanyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 680891
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1F)c(C)ccc2)CCSc1ccccc1
• InChI: InChI=1S/C18H18FN3OS/c1-13-7-6-10-15-20-16(17(19)22(13)15)18(23)21(2)11-12-24-14-8-4-3-5-9-14/h3-10H,11-12H2,1-2H3
• InChIKey: CWCYRENQJKQRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,5-dimethyl-N-[2-(phenylsulfanyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,5-dimethyl-N-[2-(phenylsulfanyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,5-dimethyl-N-[2-(phenylthio)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8445916
• LogD (pH = 7.4): 2.8446712
• Log P: 2.8446722
• 摩尔折射率: 96.8079 cm^3
• 极化性: 35.71839 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.1
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5