1-cyclobutyl-2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]ethan-1-one

• ChemBase编号: 214903
• 分子式: C16H17NO3
• 平均质量: 271.31108
• 单一同位素质量: 271.12084341
• SMILES: C\1(=C\C(=O)C2CCC2)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: O=C(C1CCC1)/C=C/1\NCCc2c1cc1OCOc1c2
• InChI: InChI=1S/C16H17NO3/c18-14(10-2-1-3-10)8-13-12-7-16-15(19-9-20-16)6-11(12)4-5-17-13/h6-8,10,17H,1-5,9H2/b13-8-
• InChIKey: YGGRNGIEEZABKM-JYRVWZFOSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-2-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]ethan-1-one
• IUPAC传统名: 1-cyclobutyl-2-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]ethanone

登记号

• PubChem SID: 164270813
• PubChem CID: 16405566

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3862987
• LogD (pH = 7.4): 2.39494
• Log P: 2.3950512
• 摩尔折射率: 76.0121 cm^3
• 极化性: 28.869513 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 2
• 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