N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 559459
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(oc2c(c1)cccc2C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H19N3O2/c1-12-6-4-7-13-10-15(23-16(12)13)18(22)20-11-14-8-5-9-19-17(14)21(2)3/h4-10H,11H2,1-3H3,(H,20,22)
• InChIKey: HXNKWSNWXYISAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1035106
• LogD (pH = 7.4): 2.8209388
• Log P: 2.84941
• 摩尔折射率: 90.9907 cm^3
• 极化性: 34.66957 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.4
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4