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

• ChemBase编号: 190519
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12C(C/C(=N\O)/c3ccccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(/c1ccccc1)\CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H22N2O4/c1-22-9-8-14-10-17-19(26-12-25-17)20(24-2)18(14)16(22)11-15(21-23)13-6-4-3-5-7-13/h3-7,10,16,23H,8-9,11-12H2,1-2H3
• InChIKey: FBWKJYJCSSZORR-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-phenylethylidene)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-phenylethylidene)hydroxylamine

登记号

• PubChem SID: 164246429
• PubChem CID: 3478983

理论计算性质

• Acid pKa: 7.2411995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76327777
• LogD (pH = 7.4): 2.2387834
• Log P: 2.3010652
• 摩尔折射率: 98.2334 cm^3
• 极化性: 38.07816 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: Isomers
• 分类: Rare Derivatives of Natural Compounds