5-ethoxy-N-(isoquinolin-5-ylmethyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 751138
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)oc(cc1)OCC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H18N2O3/c1-3-22-17-8-7-16(23-17)18(21)20(2)12-14-6-4-5-13-11-19-10-9-15(13)14/h4-11H,3,12H2,1-2H3
• InChIKey: UGCUGSNGKFUSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-(isoquinolin-5-ylmethyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-(isoquinolin-5-ylmethyl)-N-methylfuran-2-carboxamide
• 别名: 5-ethoxy-N-(isoquinolin-5-ylmethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.006634
• LogD (pH = 7.4): 2.1145713
• Log P: 2.11619
• 摩尔折射率: 86.6917 cm^3
• 极化性: 34.274494 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.17
• LOG S: -4.17
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5