5-chloro-7-methoxy-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 511953
• 分子式: C19H19ClN2O4
• 平均质量: 374.81816
• 单一同位素质量: 374.10333478
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(o1)c(OC)cc(c2)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H19ClN2O4/c1-24-7-6-22(12-13-4-3-5-21-11-13)19(23)17-9-14-8-15(20)10-16(25-2)18(14)26-17/h3-5,8-11H,6-7,12H2,1-2H3
• InChIKey: BXFYMICNRXCURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-7-methoxy-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-chloro-7-methoxy-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-chloro-7-methoxy-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-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): 2.1843002
• LogD (pH = 7.4): 2.2555518
• Log P: 2.2565613
• 摩尔折射率: 98.4156 cm^3
• 极化性: 38.70719 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 1.47
• LOG S: -1.89
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7