7-(2,3-dihydro-1H-isoindol-2-ylmethyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 555851
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H16N2O3/c22-19-15(10-21-8-12-3-1-2-4-13(12)9-21)5-14-6-17-18(24-11-23-17)7-16(14)20-19/h1-7H,8-11H2,(H,20,22)
• InChIKey: WLLBTBXREQTABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1H-isoindol-2-ylmethyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-(1,3-dihydroisoindol-2-ylmethyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-(1,3-dihydro-2H-isoindol-2-ylmethyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.56992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8015097
• LogD (pH = 7.4): 2.3006277
• Log P: 2.519602
• 摩尔折射率: 92.0719 cm^3
• 极化性: 34.521255 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.46
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2