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

• ChemBase编号: 724039
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1cc2cc3OCOc3cc2[nH]c1=O)Cc1noc(n1)C
• InChI: InChI=1S/C17H18N4O4/c1-3-21(8-16-18-10(2)25-20-16)7-12-4-11-5-14-15(24-9-23-14)6-13(11)19-17(12)22/h4-6H,3,7-9H2,1-2H3,(H,19,22)
• InChIKey: DPICQQBYFDVULH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3789318
• LogD (pH = 7.4): 1.8049138
• Log P: 1.8142463
• 摩尔折射率: 92.8334 cm^3
• 极化性: 34.037964 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.72
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 5