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

• ChemBase编号: 347165
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(c2cc(c(OCC(=O)N)cc2)OC)c2c(nc1N)CCCC2)C#N
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C19H20N4O3/c1-25-16-8-11(6-7-15(16)26-10-17(21)24)18-12-4-2-3-5-14(12)23-19(22)13(18)9-20/h6-8H,2-5,10H2,1H3,(H2,21,24)(H2,22,23)
• InChIKey: STCJBKHFYPPBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6694126
• LogD (pH = 7.4): 1.7058101
• Log P: 1.7062949
• 摩尔折射率: 97.6644 cm^3
• 极化性: 37.917286 Å^3
• 极化表面积: 124.25 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.28
• 极化表面积: 124.25 Å^2
• 可自由旋转的化学键: 5