1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 634060
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CNCC1Oc2c(OC1)cccc2)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCC2COc3c(O2)cccc3)cc2c1cc(C)cc2
• InChI: InChI=1S/C23H23ClN2O3/c1-15-7-8-17-10-18(23(27)26(13-16(2)24)20(17)9-15)11-25-12-19-14-28-21-5-3-4-6-22(21)29-19/h3-10,19,25H,2,11-14H2,1H3
• InChIKey: VIVPQTBYQYRWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-methylquinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-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): 1.0843258
• LogD (pH = 7.4): 2.8000934
• Log P: 3.7577412
• 摩尔折射率: 114.5957 cm^3
• 极化性: 44.13553 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.62
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6