N-[2-(5-methylfuran-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 563150
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H24N2O2/c1-14-7-8-18(23-14)9-11-20-19(22)15(2)21-12-10-16-5-3-4-6-17(16)13-21/h3-8,15H,9-13H2,1-2H3,(H,20,22)
• InChIKey: RQOSKEGPUQGYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(5-methyl-2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.309909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6184679
• LogD (pH = 7.4): 2.1869528
• Log P: 2.4622529
• 摩尔折射率: 92.2263 cm^3
• 极化性: 35.208122 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.67
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5