7-({methyl[3-(1H-pyrazol-1-yl)propyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 726019
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(CCCn1nccc1)C
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCCn1cccn1
• InChI: InChI=1S/C18H20N4O3/c1-21(5-3-7-22-6-2-4-19-22)11-14-8-13-9-16-17(25-12-24-16)10-15(13)20-18(14)23/h2,4,6,8-10H,3,5,7,11-12H2,1H3,(H,20,23)
• InChIKey: OLRFSJVSODLFTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8041973
• LogD (pH = 7.4): -0.15977484
• Log P: 1.3334423
• 摩尔折射率: 106.7625 cm^3
• 极化性: 35.68431 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6