(2E)-3-(3-methoxyphenyl)-1-{5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl}prop-2-en-1-one

• ChemBase编号: 215022
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: N1(C(=C)c2c(cc3c(c2)OCO3)CC1)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)N1CCc2c(C1=C)cc1c(c2)OCO1
• InChI: InChI=1S/C21H19NO4/c1-14-18-12-20-19(25-13-26-20)11-16(18)8-9-22(14)21(23)7-6-15-4-3-5-17(10-15)24-2/h3-7,10-12H,1,8-9,13H2,2H3/b7-6+
• InChIKey: JKWUCYGZRRRGPJ-VOTSOKGWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270932
• PubChem CID: 7097124

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2266254
• LogD (pH = 7.4): 3.2266254
• Log P: 3.2266254
• 摩尔折射率: 99.5905 cm^3
• 极化性: 37.92789 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds