6-methoxy-N,3-dimethyl-N-(quinoxalin-6-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 580243
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H19N3O3/c1-13-16-6-5-15(26-3)11-19(16)27-20(13)21(25)24(2)12-14-4-7-17-18(10-14)23-9-8-22-17/h4-11H,12H2,1-3H3
• InChIKey: KCNHSCDNLCUSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,3-dimethyl-N-(quinoxalin-6-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N,3-dimethyl-N-(quinoxalin-6-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N,3-dimethyl-N-(6-quinoxalinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7563536
• LogD (pH = 7.4): 2.7564178
• Log P: 2.7564185
• 摩尔折射率: 101.1578 cm^3
• 极化性: 40.838573 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4