ethyl N-(2-{6-[(1E)-[(E)-2-[(6-{2-[(ethoxycarbonyl)(methyl)amino]ethyl}-4-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]hydrazin-1-ylidene]methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate

• ChemBase编号: 212083
• 分子式: C30H38N4O10
• 平均质量: 614.64352
• 单一同位素质量: 614.25879344
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=O)OCC)C)/C=N/N=C/c1c(c2c(cc1CCN(C(=O)OCC)C)OCO2)OC)OC
• Canonical SMILES: CCOC(=O)N(CCc1cc2OCOc2c(c1/C=N/N=C/c1c(CCN(C(=O)OCC)C)cc2c(c1OC)OCO2)OC)C
• InChI: InChI=1S/C30H38N4O10/c1-7-39-29(35)33(3)11-9-19-13-23-27(43-17-41-23)25(37-5)21(19)15-31-32-16-22-20(10-12-34(4)30(36)40-8-2)14-24-28(26(22)38-6)44-18-42-24/h13-16H,7-12,17-18H2,1-6H3/b31-15+,32-16+
• InChIKey: ZUCZBKNYZFZDDY-IHXWQEJPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(2-{6-[(1E)-[(E)-2-[(6-{2-[(ethoxycarbonyl)(methyl)amino]ethyl}-4-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]hydrazin-1-ylidene]methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate
• IUPAC传统名: ethyl N-(2-{6-[(1E)-[(E)-2-[(6-{2-[(ethoxycarbonyl)(methyl)amino]ethyl}-4-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]hydrazin-1-ylidene]methyl]-7-methoxy-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylcarbamate

登记号

• PubChem SID: 164267993
• PubChem CID: 9684193

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 3.2374854
• LogD (pH = 7.4): 3.2374854
• Log P: 3.2374854
• 摩尔折射率: 160.1406 cm^3
• 极化性: 61.055107 Å^3
• 极化表面积: 139.18 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds