2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethan-1-ol

• ChemBase编号: 190046
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c12C(CC(c3ccccc3)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccccc2)O)C)cc2c1OCO2
• InChI: InChI=1S/C20H23NO4/c1-21-9-8-14-10-17-19(25-12-24-17)20(23-2)18(14)15(21)11-16(22)13-6-4-3-5-7-13/h3-7,10,15-16,22H,8-9,11-12H2,1-2H3
• InChIKey: VUJZEAKYGMRHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethan-1-ol
• IUPAC传统名: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-phenylethanol

登记号

• PubChem SID: 164245956
• PubChem CID: 3752818

理论计算性质

• Acid pKa: 14.422132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.51627916
• LogD (pH = 7.4): 2.2014184
• Log P: 2.6339583
• 摩尔折射率: 95.2511 cm^3
• 极化性: 37.283573 Å^3
• 极化表面积: 51.16 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: Rare Derivatives of Natural Compounds