7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 865656
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H18N2O3/c1-2-13-4-3-5-19(13)9-12-6-11-7-15-16(22-10-21-15)8-14(11)18-17(12)20/h3-4,6-8,13H,2,5,9-10H2,1H3,(H,18,20)
• InChIKey: XXYMYTKRUHVAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.569859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48572704
• LogD (pH = 7.4): 1.2747266
• Log P: 2.3386898
• 摩尔折射率: 86.1971 cm^3
• 极化性: 32.061428 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.37
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 3