N,N-dimethyl-N'-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanediamide

• ChemBase编号: 449510
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(CNC(=O)CCC(=O)N(C)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(nc1)C)CCC(=O)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-13-6-7-15(12-20-13)25-18-14(5-4-10-19-18)11-21-16(23)8-9-17(24)22(2)3/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: ZRPSNFQFOMPAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)butanediamide
• IUPAC传统名: N,N-dimethyl-N'-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)succinamide
• 别名: N,N-dimethyl-N'-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.872432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.036918208
• LogD (pH = 7.4): 0.1718531
• Log P: 0.17390315
• 摩尔折射率: 93.3161 cm^3
• 极化性: 35.949234 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.12
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7