4-{[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 198689
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H29NO6/c1-13-17-8-10-19(29-3)14(2)21(17)30-23(28)18(13)9-11-20(25)24-12-15-4-6-16(7-5-15)22(26)27/h8,10,15-16H,4-7,9,11-12H2,1-3H3,(H,24,25)(H,26,27)/t15?,16-
• InChIKey: VVMBRBNVTGWWSX-CXIWYSOXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164254599
• PubChem CID: 1753191

理论计算性质

• Acid pKa: 4.4166093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0404143
• LogD (pH = 7.4): 0.28155407
• Log P: 3.1567116
• 摩尔折射率: 111.2633 cm^3
• 极化性: 43.111923 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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