(5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethylundeca-5,9-dien-2-one

• ChemBase编号: 187946
• 分子式: C25H35NO4
• 平均质量: 413.5497
• 单一同位素质量: 413.25660861
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC/C=C(/CCC=C(C)C)\C)C)cc2c1OCO2
• InChI: InChI=1S/C25H35NO4/c1-17(2)8-6-9-18(3)10-7-11-20(27)15-21-23-19(12-13-26(21)4)14-22-24(25(23)28-5)30-16-29-22/h8,10,14,21H,6-7,9,11-13,15-16H2,1-5H3/b18-10+
• InChIKey: LSLGUUOXZXVOPO-VCHYOVAHSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethylundeca-5,9-dien-2-one
• IUPAC传统名: (5E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethylundeca-5,9-dien-2-one

登记号

• PubChem SID: 164243856
• PubChem CID: 5907284

理论计算性质

• Acid pKa: 18.292004
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6607308
• LogD (pH = 7.4): 4.9739933
• Log P: 5.099878
• 摩尔折射率: 121.7768 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: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds