2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide

• ChemBase编号: 706594
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(c2c3c(CNCC3)ccc2)c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1cccc2c1CCNC2)C
• InChI: InChI=1S/C18H20N2O2/c1-12-5-6-17(22-11-18(19)21)16(9-12)15-4-2-3-13-10-20-8-7-14(13)15/h2-6,9,20H,7-8,10-11H2,1H3,(H2,19,21)
• InChIKey: WCUWMWPBFVDJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide
• IUPAC传统名: 2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide
• 别名: 2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.937363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.91370714
• LogD (pH = 7.4): 0.24729332
• Log P: 2.2454994
• 摩尔折射率: 87.163 cm^3
• 极化性: 34.87788 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.99
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4