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

• ChemBase编号: 187776
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=N/O)/Cc1ccc(OC(C)C)cc1
• Canonical SMILES: O/N=C(/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)\Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C24H30N2O5/c1-15(2)31-19-7-5-16(6-8-19)11-18(25-27)13-20-22-17(9-10-26(20)3)12-21-23(24(22)28-4)30-14-29-21/h5-8,12,15,20,27H,9-11,13-14H2,1-4H3/b25-18+
• InChIKey: GDGOCISBYQZCJR-XIEYBQDHSA-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-[4-(propan-2-yloxy)phenyl]propan-2-ylidene)hydroxylamine
• IUPAC传统名: (E)-N-[1-(4-isopropoxyphenyl)-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-ylidene]hydroxylamine

登记号

• PubChem SID: 164243686
• PubChem CID: 9633738

理论计算性质

• Acid pKa: 9.31686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7690746
• LogD (pH = 7.4): 3.4443614
• Log P: 3.7063682
• 摩尔折射率: 118.3199 cm^3
• 极化性: 46.133633 Å^3
• 极化表面积: 72.75 Å^2
• 可自由旋转的化学键: 7
• 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: Rare Derivatives of Natural Compounds