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

• ChemBase编号: 683484
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(COCC1)CCC
• Canonical SMILES: CCCC1COCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H22N2O4/c1-2-3-14-10-22-5-4-20(14)9-13-6-12-7-16-17(24-11-23-16)8-15(12)19-18(13)21/h6-8,14H,2-5,9-11H2,1H3,(H,19,21)
• InChIKey: WMHPVDFEQTZHJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55589944
• LogD (pH = 7.4): 2.015508
• Log P: 2.2090673
• 摩尔折射率: 91.523 cm^3
• 极化性: 34.850414 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.25
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 4