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

• ChemBase编号: 223355
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCCCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C18H26N2O5S/c1-19-10-7-13-14(11-19)15(23-2)16-17(25-12-24-16)18(13)26(21,22)20-8-5-3-4-6-9-20/h3-12H2,1-2H3
• InChIKey: MFHIMSZTCICWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)azepane
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}azepane

登记号

• PubChem SID: 164279265
• PubChem CID: 49652160

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2308587
• LogD (pH = 7.4): 1.7552195
• Log P: 1.768411
• 摩尔折射率: 98.8347 cm^3
• 极化性: 39.0461 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 2
• 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