2-{2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-5-methylphenyl}-2H-1,2,3-benzotriazole

• ChemBase编号: 189045
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: n1(nc2c(n1)cccc2)c1c(ccc(c1)C)OCC#CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2n2nc3c(n2)cccc3)C)C)cc2c1OCO2
• InChI: InChI=1S/C28H26N4O4/c1-18-10-11-24(23(15-18)32-29-20-7-4-5-8-21(20)30-32)34-14-6-9-22-26-19(12-13-31(22)2)16-25-27(28(26)33-3)36-17-35-25/h4-5,7-8,10-11,15-16,22H,12-14,17H2,1-3H3
• InChIKey: NBOZUYWLMORVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-5-methylphenyl}-2H-1,2,3-benzotriazole
• IUPAC传统名: 2-{2-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-5-methylphenyl}-1,2,3-benzotriazole

登记号

• PubChem SID: 164244955
• PubChem CID: 3803982

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.9469728
• LogD (pH = 7.4): 4.730985
• Log P: 4.7601
• 摩尔折射率: 147.2832 cm^3
• 极化性: 53.56356 Å^3
• 极化表面积: 70.87 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