2-(ethylsulfanyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 461114
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(CNC(=O)C(SCC)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CCSC(C(=O)NCc1cccnc1Oc1ccc(nc1)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-4-23-13(3)16(21)20-10-14-6-5-9-18-17(14)22-15-8-7-12(2)19-11-15/h5-9,11,13H,4,10H2,1-3H3,(H,20,21)
• InChIKey: LEGOKRBTUNQAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2-(ethylsulfanyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide
• 别名: 2-(ethylthio)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.686575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0070148
• LogD (pH = 7.4): 2.1419497
• Log P: 2.1439998
• 摩尔折射率: 92.5791 cm^3
• 极化性: 35.9465 Å^3
• 极化表面积: 64.11 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: 1.92
• LOG S: -3.26
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7