N-(2-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide

• ChemBase编号: 338592
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(oc(C(=O)NCCOC)cc1)c1c2c(CNCC2)ccc1
• Canonical SMILES: COCCNC(=O)c1ccc(o1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H20N2O3/c1-21-10-9-19-17(20)16-6-5-15(22-16)14-4-2-3-12-11-18-8-7-13(12)14/h2-6,18H,7-11H2,1H3,(H,19,20)
• InChIKey: ZCWJIYILEYBNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)furan-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.526079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9213952
• LogD (pH = 7.4): -0.7133493
• Log P: 1.2262971
• 摩尔折射率: 85.0388 cm^3
• 极化性: 33.43916 Å^3
• 极化表面积: 63.5 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: 2
• Log P: 1.22
• LOG S: -2.43
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 5