5-[(dimethylamino)methyl]-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 845065
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-7-5-8-16(2)20(15)28-22-17(9-6-12-23-22)13-24-21(26)19-11-10-18(27-19)14-25(3)4/h5-12H,13-14H2,1-4H3,(H,24,26)
• InChIKey: HITWJZMWMOUMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.758223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5423427
• LogD (pH = 7.4): 3.2051826
• Log P: 3.597595
• 摩尔折射率: 109.9366 cm^3
• 极化性: 41.474266 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: 3.44
• LOG S: -4.4
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6