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

• ChemBase编号: 199420
• 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)OC)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-16-8-7-15(27-2)9-18(16)28-21(26)17(12)10-19(23)22-11-13-3-5-14(6-4-13)20(24)25/h7-9,13-14H,3-6,10-11H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-
• InChIKey: QNLUSZOWHYRJRU-XPIONCDUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255330
• PubChem CID: 1755359

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1303802
• LogD (pH = 7.4): -0.63520294
• Log P: 2.1987216
• 摩尔折射率: 101.6211 cm^3
• 极化性: 39.51741 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