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

• ChemBase编号: 712800
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C18H18ClN3O3/c1-22(2)17-11(5-4-6-20-17)10-21-18(23)15-8-12-7-13(19)9-14(24-3)16(12)25-15/h4-9H,10H2,1-3H3,(H,21,23)
• InChIKey: LMEOEMSRVHPHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methoxy-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methoxy-1-benzofuran-2-carboxamide
• 别名: 5-chloro-N-{[2-(dimethylamino)pyridin-3-yl]methyl}-7-methoxy-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.687567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0364628
• LogD (pH = 7.4): 2.7538908
• Log P: 2.7823622
• 摩尔折射率: 97.2175 cm^3
• 极化性: 37.308155 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.92
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5