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

• ChemBase编号: 432110
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(CNC(=O)CCSC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: CSCCC(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C16H19N3O2S/c1-12-5-6-14(11-18-12)21-16-13(4-3-8-17-16)10-19-15(20)7-9-22-2/h3-6,8,11H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: GAWXTGHVMAUNNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.832859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6297892
• LogD (pH = 7.4): 1.7647241
• Log P: 1.7667742
• 摩尔折射率: 87.8884 cm^3
• 极化性: 34.10152 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: 1.49
• LOG S: -4.21
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6