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

• ChemBase编号: 191212
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12C(CC(=NO)c3ccc(cc3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: ON=C(c1ccc(cc1)C)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H24N2O4/c1-13-4-6-14(7-5-13)16(22-24)11-17-19-15(8-9-23(17)2)10-18-20(21(19)25-3)27-12-26-18/h4-7,10,17,24H,8-9,11-12H2,1-3H3
• InChIKey: MVDDOMAAIMLAQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247122
• PubChem CID: 3794481

理论计算性质

• Acid pKa: 7.132102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2650913
• LogD (pH = 7.4): 2.687835
• Log P: 2.777502
• 摩尔折射率: 103.2746 cm^3
• 极化性: 39.8412 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

• 简要说明: Diastereomers & Z/E
• 分类: Derivatives & analogs of Natural Compounds