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

• ChemBase编号: 187901
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: c12C(C/C(=N/O)/c3ccc(cc3)F)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccc(cc1)F)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H21FN2O4/c1-23-8-7-13-9-17-19(27-11-26-17)20(25-2)18(13)16(23)10-15(22-24)12-3-5-14(21)6-4-12/h3-6,9,16,24H,7-8,10-11H2,1-2H3/b22-15-
• InChIKey: UVBUMIIKYMCXBC-JCMHNJIXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243811
• PubChem CID: 9632617

理论计算性质

• Acid pKa: 7.018788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.026415
• LogD (pH = 7.4): 2.3511932
• Log P: 2.3248518
• 摩尔折射率: 98.4498 cm^3
• 极化性: 37.77081 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