N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 453379
• 分子式: C21H21F2N3O3
• 平均质量: 401.4065464
• 单一同位素质量: 401.15509799
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C21H21F2N3O3/c1-13-6-8-16(19(23)18(13)22)29-21-14(5-4-10-24-21)11-25-20(27)17-9-7-15(28-17)12-26(2)3/h4-10H,11-12H2,1-3H3,(H,25,27)
• InChIKey: BJJKWWCCGHEUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.757002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3143358
• LogD (pH = 7.4): 2.9771652
• Log P: 3.3695774
• 摩尔折射率: 105.3282 cm^3
• 极化性: 39.11591 Å^3
• 极化表面积: 67.6 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: 2.96
• LOG S: -4.83
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6