1-cyclobutyl-2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethan-1-one

• ChemBase编号: 215497
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C\1(=C\C(=O)C2CCC2)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: O=C(C1CCC1)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C18H21NO3/c20-16(12-3-1-4-12)11-15-14-10-18-17(21-7-2-8-22-18)9-13(14)5-6-19-15/h9-12,19H,1-8H2/b15-11-
• InChIKey: FWNLLZGEVJLCET-PTNGSMBKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethan-1-one
• IUPAC传统名: 1-cyclobutyl-2-[(7Z)-2H,3H,4H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]ethanone

登记号

• PubChem SID: 164271407
• PubChem CID: 16406077

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3346155
• LogD (pH = 7.4): 2.3447788
• Log P: 2.34491
• 摩尔折射率: 86.068 cm^3
• 极化性: 32.550884 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