N-benzyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase编号: 223627
• 分子式: C19H22N2O5S
• 平均质量: 390.45338
• 单一同位素质量: 390.12494281
• SMILES: c1(S(=O)(=O)NCc2ccccc2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H22N2O5S/c1-21-9-8-14-15(11-21)16(24-2)17-18(26-12-25-17)19(14)27(22,23)20-10-13-6-4-3-5-7-13/h3-7,20H,8-12H2,1-2H3
• InChIKey: ZODHHGFOYSXJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC传统名: N-benzyl-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

登记号

• PubChem SID: 164279537
• PubChem CID: 49652371

理论计算性质

• Acid pKa: 9.740517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4355407
• LogD (pH = 7.4): 1.9592601
• Log P: 1.9742732
• 摩尔折射率: 101.8076 cm^3
• 极化性: 40.13516 Å^3
• 极化表面积: 77.1 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