N,N-dimethyl-2-{N-methyl4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetamide

• ChemBase编号: 223780
• 分子式: C17H25N3O6S
• 平均质量: 399.4619
• 单一同位素质量: 399.14640654
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N(CC(=O)N(C)C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N(CC(=O)N(C)C)C
• InChI: InChI=1S/C17H25N3O6S/c1-18(2)13(21)9-20(4)27(22,23)17-11-6-7-19(3)8-12(11)14(24-5)15-16(17)26-10-25-15/h6-10H2,1-5H3
• InChIKey: NBULIVOJCSCCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{N-methyl4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetamide
• IUPAC传统名: N,N-dimethyl-2-{N-methyl4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamido}acetamide

登记号

• PubChem SID: 164279690
• PubChem CID: 49652485

理论计算性质

• Acid pKa: 17.14792
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.945369
• LogD (pH = 7.4): -0.4213092
• Log P: -0.40813097
• 摩尔折射率: 99.7919 cm^3
• 极化性: 39.210045 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 4
• 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