2-[3-(2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl)phenoxy]acetamide

• ChemBase编号: 350447
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(c2c(nc1N)CCC(C2)C)c1cc(OCC(=O)N)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)OCC(=O)N)CC(CC2)C
• InChI: InChI=1S/C19H20N4O2/c1-11-5-6-16-14(7-11)18(15(9-20)19(22)23-16)12-3-2-4-13(8-12)25-10-17(21)24/h2-4,8,11H,5-7,10H2,1H3,(H2,21,24)(H2,22,23)
• InChIKey: MHTROKZSNAOLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl)phenoxy]acetamide
• IUPAC传统名: 2-[3-(2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl)phenoxy]acetamide
• 别名: 2-[3-(2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.336674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1221766
• LogD (pH = 7.4): 2.1506102
• Log P: 2.1509852
• 摩尔折射率: 95.7498 cm^3
• 极化性: 37.241016 Å^3
• 极化表面积: 115.02 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.82
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 4