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

• ChemBase编号: 205174
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: o1c2cc(OC(C(=O)NC[C@@H]3CC[C@@H](C(=O)O)CC3)C)ccc2ccc1=O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-12(19(23)21-11-13-2-4-15(5-3-13)20(24)25)26-16-8-6-14-7-9-18(22)27-17(14)10-16/h6-10,12-13,15H,2-5,11H2,1H3,(H,21,23)(H,24,25)/t12?,13-,15-
• InChIKey: SCMRAVQXCAHESR-ITGFMWSFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261084
• PubChem CID: 3715024

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0948696
• LogD (pH = 7.4): -0.616298
• Log P: 2.426197
• 摩尔折射率: 97.2941 cm^3
• 极化性: 37.685886 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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