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

• ChemBase编号: 204599
• 分子式: C24H31NO6
• 平均质量: 429.50604
• 单一同位素质量: 429.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C24H31NO6/c1-3-4-5-18-12-22(27)31-20-11-15(2)10-19(23(18)20)30-14-21(26)25-13-16-6-8-17(9-7-16)24(28)29/h10-12,16-17H,3-9,13-14H2,1-2H3,(H,25,26)(H,28,29)/t16-,17-
• InChIKey: RCJINVKJESWGOW-QAQDUYKDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260509
• PubChem CID: 1769154

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8073363
• LogD (pH = 7.4): 1.0629253
• Log P: 4.003955
• 摩尔折射率: 115.9264 cm^3
• 极化性: 44.946377 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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