1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one

• ChemBase编号: 187756
• 分子式: C25H35NO4
• 平均质量: 413.5497
• 单一同位素质量: 413.25660861
• SMILES: c12C(CC(=O)C(CC=C(C)C)CC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C(CC=C(C)C)CC=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H35NO4/c1-16(2)7-9-18(10-8-17(3)4)21(27)14-20-23-19(11-12-26(20)5)13-22-24(25(23)28-6)30-15-29-22/h7-8,13,18,20H,9-12,14-15H2,1-6H3
• InChIKey: IRNPTFWPDQAYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-one

登记号

• PubChem SID: 164243666
• PubChem CID: 42648549

理论计算性质

• Acid pKa: 18.084036
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.682687
• LogD (pH = 7.4): 5.0509024
• Log P: 5.198295
• 摩尔折射率: 121.7503 cm^3
• 极化性: 46.92361 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds