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

• ChemBase编号: 190378
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1occc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/c2ccco2)C)cc2c1OCO2
• InChI: InChI=1S/C20H21NO5/c1-21-8-7-13-10-17-19(26-12-25-17)20(23-2)18(13)16(21)11-14(22)5-6-15-4-3-9-24-15/h3-6,9-10,16H,7-8,11-12H2,1-2H3/b6-5+
• InChIKey: MJHXWNKZSIZNGU-AATRIKPKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246288
• PubChem CID: 6104679

理论计算性质

• Acid pKa: 18.3023
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5807272
• LogD (pH = 7.4): 2.8369408
• Log P: 2.9441605
• 摩尔折射率: 96.9528 cm^3
• 极化性: 37.141754 Å^3
• 极化表面积: 61.14 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