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

• ChemBase编号: 205298
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NC[C@@H]2CC[C@H](CC2)C(=O)O)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H27NO6/c1-12-8-17(20-13(2)10-19(24)29-18(20)9-12)28-14(3)21(25)23-11-15-4-6-16(7-5-15)22(26)27/h8-10,14-16H,4-7,11H2,1-3H3,(H,23,25)(H,26,27)/t14?,15-,16-
• InChIKey: XWURMJXPBINAQM-KURUOMIPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261208
• PubChem CID: 3752999

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9076856
• LogD (pH = 7.4): 0.19651799
• Log P: 3.2390132
• 摩尔折射率: 106.6173 cm^3
• 极化性: 41.277706 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