1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 843512
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1oc(cc1)C)CC(=C)Cl
• Canonical SMILES: COc1cc2cc(CNCc3ccc(o3)C)c(=O)n(c2cc1OC)CC(=C)Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-13(22)12-24-18-9-20(27-4)19(26-3)8-15(18)7-16(21(24)25)10-23-11-17-6-5-14(2)28-17/h5-9,23H,1,10-12H2,2-4H3
• InChIKey: IVTPAVGIYKDJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-6,7-dimethoxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-6,7-dimethoxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81255966
• LogD (pH = 7.4): 2.3139923
• Log P: 2.5386379
• 摩尔折射率: 109.9175 cm^3
• 极化性: 41.748573 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.56
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6