tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(2-methyl-2H-chromen-3-yl)methylidene]hydrazinecarbonyl}ethyl]carbamate

• ChemBase编号: 197044
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N/N=C/C1=Cc2c(OC1C)cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N/N=C/C1=Cc2ccccc2OC1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O4/c1-17-19(13-18-9-5-8-12-24(18)34-17)16-29-31-25(32)23(30-26(33)35-27(2,3)4)14-20-15-28-22-11-7-6-10-21(20)22/h5-13,15-17,23,28H,14H2,1-4H3,(H,30,33)(H,31,32)/b29-16+/t17?,23-/m0/s1
• InChIKey: VBYRVFSKLIRPLQ-CWZLKPLGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(2-methyl-2H-chromen-3-yl)methylidene]hydrazinecarbonyl}ethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-{N'-[(1E)-(2-methyl-2H-chromen-3-yl)methylidene]hydrazinecarbonyl}ethyl]carbamate

登记号

• PubChem SID: 164252954
• PubChem CID: 16398899

理论计算性质

• Acid pKa: 11.657373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.1846566
• LogD (pH = 7.4): 4.18474
• Log P: 4.1847625
• 摩尔折射率: 134.2421 cm^3
• 极化性: 52.678253 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds