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

• ChemBase编号: 221956
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)COc1c(ccc(c1)C)C(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C24H30N2O5/c1-14(2)16-7-6-15(3)10-19(16)29-12-20(27)25-21-17-8-9-26(4)11-18(17)22(28-5)24-23(21)30-13-31-24/h6-7,10,14H,8-9,11-13H2,1-5H3,(H,25,27)
• InChIKey: WJKMHLAOJNLBKI-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-[5-methyl-2-(propan-2-yl)phenoxy]acetamide
• IUPAC传统名: 2-(2-isopropyl-5-methylphenoxy)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}acetamide

登记号

• PubChem SID: 164277866
• PubChem CID: 39377473

理论计算性质

• Acid pKa: 11.570273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7010427
• LogD (pH = 7.4): 3.85275
• Log P: 3.9331377
• 摩尔折射率: 120.1975 cm^3
• 极化性: 45.764256 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6
• 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