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

• ChemBase编号: 187698
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/Cc1cc(OC)ccc1
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O5/c1-24-8-7-15-11-19-21(29-13-28-19)22(27-3)20(15)18(24)12-16(23-25)9-14-5-4-6-17(10-14)26-2/h4-6,10-11,18,25H,7-9,12-13H2,1-3H3/b23-16+
• InChIKey: ZAEQKAIPFRJKNP-XQNSMLJCSA-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}-3-(3-methoxyphenyl)propan-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}-3-(3-methoxyphenyl)propan-2-ylidene)hydroxylamine

登记号

• PubChem SID: 164243608
• PubChem CID: 5850115

理论计算性质

• Acid pKa: 9.391332
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0161518
• LogD (pH = 7.4): 2.6927836
• Log P: 2.9612696
• 摩尔折射率: 109.1525 cm^3
• 极化性: 42.456085 Å^3
• 极化表面积: 72.75 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: Isomers & Conformers
• 分类: Rare Derivatives of Natural Compounds