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

• ChemBase编号: 222227
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: c1(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(nns1)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1snnc1C
• InChI: InChI=1S/C16H18N4O4S/c1-8-15(25-19-18-8)16(21)17-11-9-4-5-20(2)6-10(9)12(22-3)14-13(11)23-7-24-14/h4-7H2,1-3H3,(H,17,21)
• InChIKey: HEPZRCPWRPZQBL-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}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

登记号

• PubChem SID: 164278137
• PubChem CID: 39377821

理论计算性质

• Acid pKa: 8.506796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.13412896
• LogD (pH = 7.4): 1.2531095
• Log P: 1.230496
• 摩尔折射率: 94.3475 cm^3
• 极化性: 34.84061 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds