1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 713691
• 分子式: C18H23ClN2O5
• 平均质量: 382.83862
• 单一同位素质量: 382.12954953
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC(O)CO)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCC(CO)O)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C18H23ClN2O5/c1-11(19)9-21-15-6-17(26-3)16(25-2)5-12(15)4-13(18(21)24)7-20-8-14(23)10-22/h4-6,14,20,22-23H,1,7-10H2,2-3H3
• InChIKey: HOQVLMQHUNBIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxyquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.004165
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.316309
• LogD (pH = 7.4): -0.5838452
• Log P: 0.23391978
• 摩尔折射率: 100.0191 cm^3
• 极化性: 38.49069 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.88
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 7