4-{[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 204451
• 分子式: C21H24ClNO6
• 平均质量: 421.87136
• 单一同位素质量: 421.12921517
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-11-14(21(28)29-18-9-17(24)16(22)8-15(11)18)6-7-19(25)23-10-12-2-4-13(5-3-12)20(26)27/h8-9,12-13,24H,2-7,10H2,1H3,(H,23,25)(H,26,27)/t12?,13-
• InChIKey: HZVGPXGUCCXZIQ-SBBUAOTASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[3-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164260361
• PubChem CID: 5935567

理论计算性质

• Acid pKa: 4.4098654
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9103456
• LogD (pH = 7.4): -0.9331793
• Log P: 3.101441
• 摩尔折射率: 106.5446 cm^3
• 极化性: 41.384747 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