benzyl N-[(1E)-{[(4S)-4-{[(benzyloxy)carbonyl]amino}-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]amino}({[(benzyloxy)carbonyl]imino})methyl]carbamate

• ChemBase编号: 188531
• 分子式: C40H39N5O9
• 平均质量: 733.76576
• 单一同位素质量: 733.27477785
• SMILES: N(=C(\NC(=O)OCc1ccccc1)/NCCC[C@@H](C(=O)Nc1cc2oc(=O)cc(c2cc1)C)NC(=O)OCc1ccccc1)/C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N/C(=N/C(=O)OCc1ccccc1)/NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C40H39N5O9/c1-27-22-35(46)54-34-23-31(19-20-32(27)34)42-36(47)33(43-38(48)51-24-28-12-5-2-6-13-28)18-11-21-41-37(44-39(49)52-25-29-14-7-3-8-15-29)45-40(50)53-26-30-16-9-4-10-17-30/h2-10,12-17,19-20,22-23,33H,11,18,21,24-26H2,1H3,(H,42,47)(H,43,48)(H2,41,44,45,49,50)/t33-/m0/s1
• InChIKey: MULTWLGLUOKRAO-XIFFEERXSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1E)-{[(4S)-4-{[(benzyloxy)carbonyl]amino}-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl]amino}({[(benzyloxy)carbonyl]imino})methyl]carbamate
• IUPAC传统名: benzyl N-[(1E)-{[(4S)-4-{[(benzyloxy)carbonyl]amino}-4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl]amino}({[(benzyloxy)carbonyl]imino})methyl]carbamate

登记号

• PubChem SID: 164244441
• PubChem CID: 16397122

理论计算性质

• Acid pKa: 9.873141
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 6.372928
• LogD (pH = 7.4): 6.3716526
• Log P: 6.372945
• 摩尔折射率: 198.5202 cm^3
• 极化性: 76.0794 Å^3
• 极化表面积: 182.75 Å^2
• 可自由旋转的化学键: 16
• 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