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

• ChemBase编号: 191777
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/CCC=C(C)C
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\CCC=C(C)C
• InChI: InChI=1S/C20H28N2O4/c1-13(2)6-5-7-15(21-23)11-16-18-14(8-9-22(16)3)10-17-19(20(18)24-4)26-12-25-17/h6,10,16,23H,5,7-9,11-12H2,1-4H3/b21-15+
• InChIKey: ZWCOOCOWDXKMES-RCCKNPSSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247687
• PubChem CID: 6150944

理论计算性质

• Acid pKa: 10.005125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2212796
• LogD (pH = 7.4): 2.9322941
• Log P: 3.4496431
• 摩尔折射率: 101.7959 cm^3
• 极化性: 39.305374 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 6
• 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