N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}oxolane-2-carboxamide

• ChemBase编号: 222213
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)C1OCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)C1CCCO1
• InChI: InChI=1S/C17H22N2O5/c1-19-6-5-10-11(8-19)14(21-2)16-15(23-9-24-16)13(10)18-17(20)12-4-3-7-22-12/h12H,3-9H2,1-2H3,(H,18,20)
• InChIKey: LSVYKTHRGFAZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}oxolane-2-carboxamide

登记号

• PubChem SID: 164278123
• PubChem CID: 42648976

理论计算性质

• LogD (pH = 7.4): 1.0210935
• Log P: 1.1014359
• 摩尔折射率: 88.7431 cm^3
• 极化性: 33.82192 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.5274105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1303909

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds