N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 222699
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)Nc1c3c(c(c4c1CCN(C4)C)OC)OCO3)c2)CCC(C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCC(C)C
• InChI: InChI=1S/C26H29N3O6/c1-14(2)7-10-29-25(31)17-6-5-15(11-18(17)26(29)32)24(30)27-20-16-8-9-28(3)12-19(16)21(33-4)23-22(20)34-13-35-23/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,27,30)
• InChIKey: NXXSTGITQQJMRQ-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-(3-methylbutyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

登记号

• PubChem SID: 164278609
• PubChem CID: 39378401

理论计算性质

• Acid pKa: 10.061412
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8349246
• LogD (pH = 7.4): 2.9853253
• Log P: 3.0667496
• 摩尔折射率: 132.2496 cm^3
• 极化性: 49.063847 Å^3
• 极化表面积: 97.41 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