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

• ChemBase编号: 725941
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H17N3O4/c1-10(13-3-4-24-19-13)20(2)8-12-5-11-6-15-16(23-9-22-15)7-14(11)18-17(12)21/h3-7,10H,8-9H2,1-2H3,(H,18,21)
• InChIKey: DVQGYIFZFQQWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49782407
• LogD (pH = 7.4): 1.6926947
• Log P: 1.7831563
• 摩尔折射率: 88.931 cm^3
• 极化性: 33.120552 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 4