(1r,4r)-4-({2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 204040
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C23H29NO6/c1-4-16-11-20(25)30-19-10-13(2)9-18(21(16)19)29-14(3)22(26)24-12-15-5-7-17(8-6-15)23(27)28/h9-11,14-15,17H,4-8,12H2,1-3H3,(H,24,26)(H,27,28)/t14?,15-,17-
• InChIKey: HOGNSHPIFOIKIO-XFBNRCLWSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164259950
• PubChem CID: 3695832

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3522544
• LogD (pH = 7.4): 0.64108664
• Log P: 3.6835818
• 摩尔折射率: 111.2183 cm^3
• 极化性: 43.111446 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds