N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 460120
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H17ClN2O3/c1-11-14-7-6-13(23-3)9-15(14)24-16(11)18(22)21(2)10-12-5-4-8-20-17(12)19/h4-9H,10H2,1-3H3
• InChIKey: IIPVDKJEBDXWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-6-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0371246
• LogD (pH = 7.4): 3.0371354
• Log P: 3.0371354
• 摩尔折射率: 93.4746 cm^3
• 极化性: 36.138065 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.23
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4