N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 731690
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCSC)cccn1
• Canonical SMILES: CSCCC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H22N2O2S/c1-13-6-4-7-14(2)17(13)22-18-15(8-5-10-19-18)12-20-16(21)9-11-23-3/h4-8,10H,9,11-12H2,1-3H3,(H,20,21)
• InChIKey: HXMLMZGQAQOJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.244194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8798544
• LogD (pH = 7.4): 3.8799183
• Log P: 3.8799193
• 摩尔折射率: 95.5362 cm^3
• 极化性: 36.763542 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.61
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6