N'-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-N,N-dimethylbutanediamide

• ChemBase编号: 695619
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(c(CNC(=O)CCC(=O)N(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(c(c1)F)F)CCC(=O)N(C)C
• InChI: InChI=1S/C18H19F2N3O3/c1-23(2)17(25)8-7-16(24)22-11-12-4-3-9-21-18(12)26-13-5-6-14(19)15(20)10-13/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,24)
• InChIKey: YHXVEMOHFOMVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-N,N-dimethylsuccinamide
• 别名: N'-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-N,N-dimethylsuccinamide

理论计算性质

JChem

• Acid pKa: 13.7275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5455443
• LogD (pH = 7.4): 1.5456083
• Log P: 1.5456092
• 摩尔折射率: 91.3143 cm^3
• 极化性: 34.512177 Å^3
• 极化表面积: 71.53 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: 1.69
• LOG S: -3.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7