(Z)-N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methylbutan-2-ylidene)hydroxylamine

• ChemBase编号: 187841
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12C(C/C(=N/O)/C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\C(C)C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C17H24N2O4/c1-10(2)12(18-20)8-13-15-11(5-6-19(13)3)7-14-16(17(15)21-4)23-9-22-14/h7,10,13,20H,5-6,8-9H2,1-4H3/b18-12-
• InChIKey: BHPDYVGPUBMBRA-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methylbutan-2-ylidene)hydroxylamine
• IUPAC传统名: (Z)-N-(1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-methylbutan-2-ylidene)hydroxylamine

登记号

• PubChem SID: 164243751
• PubChem CID: 9634280

理论计算性质

• Acid pKa: 9.835742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4666362
• LogD (pH = 7.4): 2.1920145
• Log P: 2.777484
• 摩尔折射率: 87.1688 cm^3
• 极化性: 34.03417 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 4
• 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