N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 611696
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(Cc2c(CC1)cccc2)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O3/c24-21(14-23-12-10-16-5-1-2-6-17(16)13-23)22-11-9-18-15-25-19-7-3-4-8-20(19)26-18/h1-8,18H,9-15H2,(H,22,24)
• InChIKey: DRXIJDRWNSLLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(3,4-dihydroisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.34257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6616843
• LogD (pH = 7.4): 2.1015692
• Log P: 2.283828
• 摩尔折射率: 100.2958 cm^3
• 极化性: 39.045914 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.52
• LOG S: -4.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5