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

• ChemBase编号: 730117
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C18H19N3O4/c1-3-13-6-14(25-20-13)9-21(2)8-12-4-11-5-16-17(24-10-23-16)7-15(11)19-18(12)22/h4-7H,3,8-10H2,1-2H3,(H,19,22)
• InChIKey: RHEHQYGMMRXWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15921985
• LogD (pH = 7.4): 1.6627531
• Log P: 1.8848274
• 摩尔折射率: 94.0552 cm^3
• 极化性: 34.876762 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 80.59 Å^2
• 可自由旋转的化学键: 5