5-(2-chloroprop-2-en-1-yl)-7-{[(naphthalen-1-ylmethyl)amino]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 673400
• 分子式: C25H21ClN2O3
• 平均质量: 432.89884
• 单一同位素质量: 432.12407022
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1c2c(ccc1)cccc2)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCc2cccc3c2cccc3)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C25H21ClN2O3/c1-16(26)14-28-22-11-24-23(30-15-31-24)10-19(22)9-20(25(28)29)13-27-12-18-7-4-6-17-5-2-3-8-21(17)18/h2-11,27H,1,12-15H2
• InChIKey: ZTEVXUUUNZUIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloroprop-2-en-1-yl)-7-{[(naphthalen-1-ylmethyl)amino]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-{[(naphthalen-1-ylmethyl)amino]methyl}-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(2-chloro-2-propen-1-yl)-7-{[(1-naphthylmethyl)amino]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: 1
• LogD (pH = 5.5): 1.3105781
• LogD (pH = 7.4): 2.9316509
• Log P: 4.2068825
• 摩尔折射率: 121.6676 cm^3
• 极化性: 48.02959 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: 4.08
• LOG S: -4.54
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6