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

• ChemBase编号: 222505
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)Nc1c3c(c(c4c1CCN(C4)C)OC)OCO3)c2)CC1OCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C26H27N3O7/c1-28-8-7-16-19(12-28)21(33-2)23-22(35-13-36-23)20(16)27-24(30)14-5-6-17-18(10-14)26(32)29(25(17)31)11-15-4-3-9-34-15/h5-6,10,15H,3-4,7-9,11-13H2,1-2H3,(H,27,30)
• InChIKey: NKRIPPODVTXWFV-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}-1,3-dioxo-2-(oxolan-2-ylmethyl)-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}-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

登记号

• PubChem SID: 164278415
• PubChem CID: 42649025

理论计算性质

• Acid pKa: 10.060673
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.6425954
• LogD (pH = 7.4): 1.7929944
• Log P: 1.8744204
• 摩尔折射率: 132.0821 cm^3
• 极化性: 49.075256 Å^3
• 极化表面积: 106.64 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: Rare Derivatives of Natural Compounds