N,N-dimethyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetamide

• ChemBase编号: 608804
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: C(=O)(N(C)C)Cc1ccc(c2c3c(CNCC3)ccc2)cc1
• Canonical SMILES: O=C(N(C)C)Cc1ccc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H22N2O/c1-21(2)19(22)12-14-6-8-15(9-7-14)17-5-3-4-16-13-20-11-10-18(16)17/h3-9,20H,10-13H2,1-2H3
• InChIKey: FIKGAKHSNWQUFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6660428
• LogD (pH = 7.4): 0.4783453
• Log P: 2.4968662
• 摩尔折射率: 90.675 cm^3
• 极化性: 36.167885 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.98
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3