4-{[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 201021
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-16-7-6-15(23)10-18(16)28-21(27)17(12)8-9-19(24)22-11-13-2-4-14(5-3-13)20(25)26/h6-7,10,13-14,23H,2-5,8-9,11H2,1H3,(H,22,24)(H,25,26)/t13?,14-
• InChIKey: YGSACYKGVCBPLQ-XPIONCDUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164256931
• PubChem CID: 5910867

理论计算性质

• Acid pKa: 4.4164195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.378819
• LogD (pH = 7.4): -0.52912974
• Log P: 2.4973962
• 摩尔折射率: 101.7398 cm^3
• 极化性: 39.44828 Å^3
• 极化表面积: 112.93 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