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

• ChemBase编号: 198876
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: c12C(C/C(=N/O)/c3c4c(cc(c3)C(C)(C)C)C(CC4)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: O/N=C(\c1cc(cc2c1CCC2(C)C)C(C)(C)C)/CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C29H38N2O4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)22(30-32)15-23-25-17(9-11-31(23)6)12-24-26(27(25)33-7)35-16-34-24/h12-14,23,32H,8-11,15-16H2,1-7H3/b30-22-
• InChIKey: COTWGGIERJHNGH-SWKFRHMKSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-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-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-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: 164254786
• PubChem CID: 9622388

理论计算性质

• Acid pKa: 7.243581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.904698
• LogD (pH = 7.4): 5.395297
• Log P: 5.511176
• 摩尔折射率: 138.8042 cm^3
• 极化性: 53.68351 Å^3
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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