5-(2-chloroprop-2-en-1-yl)-7-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 684859
• 分子式: C25H23ClN2O3
• 平均质量: 434.91472
• 单一同位素质量: 434.13972029
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN1CC=C(CC1)c1ccccc1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CN2CCC(=CC2)c2ccccc2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C25H23ClN2O3/c1-17(26)14-28-22-13-24-23(30-16-31-24)12-20(22)11-21(25(28)29)15-27-9-7-19(8-10-27)18-5-3-2-4-6-18/h2-7,11-13H,1,8-10,14-16H2
• InChIKey: LGRIKFGJNSBYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloroprop-2-en-1-yl)-7-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-(2-chloroprop-2-en-1-yl)-7-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(2-chloro-2-propen-1-yl)-7-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4197803
• LogD (pH = 7.4): 3.1937532
• Log P: 4.036231
• 摩尔折射率: 123.3811 cm^3
• 极化性: 46.99274 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.27
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5