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

• ChemBase编号: 187723
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12C(C/C(=N/O)/c3ncccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1ccccn1)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C19H21N3O4/c1-22-8-6-12-9-16-18(26-11-25-16)19(24-2)17(12)15(22)10-14(21-23)13-5-3-4-7-20-13/h3-5,7,9,15,23H,6,8,10-11H2,1-2H3/b21-14-
• InChIKey: YBIIDIGFVMXLJU-STZFKDTASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243633
• PubChem CID: 5927411

理论计算性质

• Acid pKa: 8.760455
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.14622755
• LogD (pH = 7.4): 1.6262319
• Log P: 1.7293494
• 摩尔折射率: 95.7045 cm^3
• 极化性: 37.198723 Å^3
• 极化表面积: 76.41 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: Syn/Anti (3:1)
• 分类: Rare Derivatives of Natural Compounds