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

• ChemBase编号: 222519
• 分子式: C19H18N4O4S
• 平均质量: 398.43562
• 单一同位素质量: 398.10487608
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc2c(nsn2)cc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H18N4O4S/c1-23-6-5-11-12(8-23)16(25-2)18-17(26-9-27-18)15(11)20-19(24)10-3-4-13-14(7-10)22-28-21-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,24)
• InChIKey: BXOYDWJALDWQIQ-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}-2,1,3-benzothiadiazole-5-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,1,3-benzothiadiazole-5-carboxamide

登记号

• PubChem SID: 164278429
• PubChem CID: 39378181

理论计算性质

• Acid pKa: 10.221529
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4237875
• LogD (pH = 7.4): 2.5745275
• Log P: 2.6556072
• 摩尔折射率: 106.1563 cm^3
• 极化性: 40.50614 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