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

• ChemBase编号: 195359
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N/N=C/C1=Cc2c(OC1)cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N/N=C/C1=Cc2c(OC1)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O4/c1-26(2,3)34-25(32)29-22(13-19-15-27-21-10-6-5-9-20(19)21)24(31)30-28-14-17-12-18-8-4-7-11-23(18)33-16-17/h4-12,14-15,22,27H,13,16H2,1-3H3,(H,29,32)(H,30,31)/b28-14+/t22-/m0/s1
• InChIKey: AVMLVYBCAYBALB-BXPUGBIQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251269
• PubChem CID: 6873697

理论计算性质

• Acid pKa: 11.657638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7680812
• LogD (pH = 7.4): 3.7681649
• Log P: 3.7681875
• 摩尔折射率: 129.8233 cm^3
• 极化性: 50.835884 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