N-(diphenylmethyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide

• ChemBase编号: 206910
• 分子式: C26H26N2O4
• 平均质量: 430.49564
• 单一同位素质量: 430.18925732
• SMILES: c12c(c3c(cc2CCN(C1C(=O)NC(c1ccccc1)c1ccccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)NC(c2ccccc2)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C26H26N2O4/c1-28-14-13-19-15-20-24(32-16-31-20)25(30-2)21(19)23(28)26(29)27-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,22-23H,13-14,16H2,1-2H3,(H,27,29)
• InChIKey: UANHUPNCALBPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide
• IUPAC传统名: N-(diphenylmethyl)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide

登记号

• PubChem SID: 164262820
• PubChem CID: 3505625

理论计算性质

• Acid pKa: 12.552788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4777768
• LogD (pH = 7.4): 4.021416
• Log P: 4.0354795
• 摩尔折射率: 121.5846 cm^3
• 极化性: 47.464104 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 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