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

• ChemBase编号: 375039
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C19H19N3O4/c1-11-5-16(26-21-11)15-3-2-4-22(15)9-13-6-12-7-17-18(25-10-24-17)8-14(12)20-19(13)23/h5-8,15H,2-4,9-10H2,1H3,(H,20,23)
• InChIKey: COJWIOZLTQXOTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6276826
• LogD (pH = 7.4): 1.1032404
• Log P: 1.649856
• 摩尔折射率: 96.6395 cm^3
• 极化性: 35.992626 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 3