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

• ChemBase编号: 219640
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)CCC)CCN(C2)C
• Canonical SMILES: CCCC(=O)NCc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C17H24N2O4/c1-4-5-14(20)18-8-12-11-6-7-19(2)9-13(11)15(21-3)17-16(12)22-10-23-17/h4-10H2,1-3H3,(H,18,20)
• InChIKey: KYYYJCBPAQYOPE-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}methyl)butanamide
• IUPAC传统名: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)butanamide

登记号

• PubChem SID: 164275550
• PubChem CID: 16409532

理论计算性质

• Acid pKa: 15.143553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07623022
• LogD (pH = 7.4): 1.3400387
• Log P: 1.5098128
• 摩尔折射率: 87.2855 cm^3
• 极化性: 33.82426 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds