4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 205430
• 分子式: C30H35NO7
• 平均质量: 521.6014
• 单一同位素质量: 521.24135247
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35NO7/c1-18-25(36-28(33)21-8-6-19(7-9-21)17-31-29(34)38-30(2,3)4)15-14-23-24(16-26(32)37-27(18)23)20-10-12-22(35-5)13-11-20/h10-16,19,21H,6-9,17H2,1-5H3,(H,31,34)/t19-,21-
• InChIKey: MSSZDFSTECAYOH-XUTJKUGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164261340
• PubChem CID: 1773274

理论计算性质

• Acid pKa: 15.070744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.606581
• LogD (pH = 7.4): 5.606581
• Log P: 5.606581
• 摩尔折射率: 151.8711 cm^3
• 极化性: 55.43855 Å^3
• 极化表面积: 100.16 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