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

• ChemBase编号: 187630
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c12C(C/C(=N/O)/C3CC(OCC3)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\C1CCOC(C1)(C)C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H30N2O5/c1-21(2)11-14(6-8-28-21)15(22-24)10-16-18-13(5-7-23(16)3)9-17-19(20(18)25-4)27-12-26-17/h9,14,16,24H,5-8,10-12H2,1-4H3/b22-15-
• InChIKey: MBZNYRATEUMHTI-JCMHNJIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243540
• PubChem CID: 9635124

理论计算性质

• Acid pKa: 9.672927
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.38806495
• LogD (pH = 7.4): 2.0987813
• Log P: 2.4957345
• 摩尔折射率: 105.7751 cm^3
• 极化性: 41.372486 Å^3
• 极化表面积: 72.75 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

• 简要说明: Syn/Anti (3:2)
• 分类: Rare Derivatives of Natural Compounds