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

• ChemBase编号: 198906
• 分子式: C15H17F3N2O4
• 平均质量: 346.3016896
• 单一同位素质量: 346.11404169
• SMILES: c12C(C/C(=N/O)/C(F)(F)F)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\C(F)(F)F)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C15H17F3N2O4/c1-20-4-3-8-5-10-13(24-7-23-10)14(22-2)12(8)9(20)6-11(19-21)15(16,17)18/h5,9,21H,3-4,6-7H2,1-2H3/b19-11-
• InChIKey: SSLINGPLJYLXKA-ODLFYWEKSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-(1,1,1-trifluoro-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-ylidene)hydroxylamine
• IUPAC传统名: (Z)-N-(1,1,1-trifluoro-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: 164254816
• PubChem CID: 9625489

理论计算性质

• Acid pKa: -4.518064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1836938
• LogD (pH = 7.4): 0.9369968
• Log P: 1.1882937
• 摩尔折射率: 78.9776 cm^3
• 极化性: 29.802816 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