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

• ChemBase编号: 196660
• 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)/Cc1c(OC)cccc1
• Canonical SMILES: O/N=C(\Cc1ccccc1OC)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H26N2O5/c1-24-9-8-15-11-19-21(29-13-28-19)22(27-3)20(15)17(24)12-16(23-25)10-14-6-4-5-7-18(14)26-2/h4-7,11,17,25H,8-10,12-13H2,1-3H3/b23-16+
• InChIKey: XVQMWUSTINEBKG-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-(2-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-(2-methoxyphenyl)propan-2-ylidene)hydroxylamine

登记号

• PubChem SID: 164252570
• PubChem CID: 6157052

理论计算性质

• Acid pKa: 9.340094
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0769873
• LogD (pH = 7.4): 2.7326732
• Log P: 2.9748569
• 摩尔折射率: 109.1525 cm^3
• 极化性: 42.45624 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
• 分类: Derivatives & analogs of Natural Compounds