3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 203253
• 分子式: C30H35NO6
• 平均质量: 505.602
• 单一同位素质量: 505.24643785
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C1CC[C@H](CNC(=O)OC(C)(C)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CCC(CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C30H35NO6/c1-19-24-15-14-23(17-26(24)36-28(33)25(19)16-20-8-6-5-7-9-20)35-27(32)22-12-10-21(11-13-22)18-31-29(34)37-30(2,3)4/h5-9,14-15,17,21-22H,10-13,16,18H2,1-4H3,(H,31,34)/t21-,22?
• InChIKey: DIIFASRPEMYWKU-YIRBZYSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 3-benzyl-4-methyl-2-oxochromen-7-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164259163
• PubChem CID: 1765987

理论计算性质

• Acid pKa: 15.125717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0909505
• LogD (pH = 7.4): 6.0909505
• Log P: 6.0909505
• 摩尔折射率: 140.1491 cm^3
• 极化性: 54.832535 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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