(Z)-N-[(5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-ylidene]hydroxylamine

• ChemBase编号: 193213
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c12C(C/C(=N/O)/C(=C)C/C=C(/CCC=C(C)C)\C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\C(=C)C/C=C(/CCC=C(C)C)\C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C26H36N2O4/c1-17(2)8-7-9-18(3)10-11-19(4)21(27-29)15-22-24-20(12-13-28(22)5)14-23-25(26(24)30-6)32-16-31-23/h8,10,14,22,29H,4,7,9,11-13,15-16H2,1-3,5-6H3/b18-10+,27-21-
• InChIKey: KUNNXNOAUCFJRF-XKHVIEGUSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[(5E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-ylidene]hydroxylamine
• IUPAC传统名: (Z)-N-[(5E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dimethyl-3-methylideneundeca-5,9-dien-2-ylidene]hydroxylamine

登记号

• PubChem SID: 164249123
• PubChem CID: 9622098

理论计算性质

• Acid pKa: 10.428256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2391095
• LogD (pH = 7.4): 4.977057
• Log P: 5.560665
• 摩尔折射率: 129.9764 cm^3
• 极化性: 49.871296 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Cis-trans Isomers
• 分类: Rare Derivatives of Natural Compounds