(2S)-2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]-4-methylpentanamide

• ChemBase编号: 644376
• 分子式: C21H28ClN3O4
• 平均质量: 421.91772
• 单一同位素质量: 421.17683407
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN[C@H](C(=O)N)CC(C)C)OCC(=C)Cl
• Canonical SMILES: COc1cc2cc(CN[C@H](C(=O)N)CC(C)C)c(nc2cc1OC)OCC(=C)Cl
• InChI: InChI=1S/C21H28ClN3O4/c1-12(2)6-17(20(23)26)24-10-15-7-14-8-18(27-4)19(28-5)9-16(14)25-21(15)29-11-13(3)22/h7-9,12,17,24H,3,6,10-11H2,1-2,4-5H3,(H2,23,26)/t17-/m0/s1
• InChIKey: FCRVKIZBLTUZJM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]-4-methylpentanamide
• IUPAC传统名: (2S)-2-[({2-[(2-chloroprop-2-en-1-yl)oxy]-6,7-dimethoxyquinolin-3-yl}methyl)amino]-4-methylpentanamide
• 别名: N~2~-({2-[(2-chloro-2-propen-1-yl)oxy]-6,7-dimethoxy-3-quinolinyl}methyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 14.995207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0263577
• LogD (pH = 7.4): 2.734814
• Log P: 3.2726212
• 摩尔折射率: 112.8836 cm^3
• 极化性: 45.387302 Å^3
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.98
• LOG S: -3.26
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 8