2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]pentanoic acid

• ChemBase编号: 205375
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCC)C)CCCC3
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H27NO6/c1-4-7-17(21(25)26)23-20(24)13(3)28-18-11-10-15-14-8-5-6-9-16(14)22(27)29-19(15)12(18)2/h10-11,13,17H,4-9H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: ZIJZMHVMJCIGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]pentanoic acid
• IUPAC传统名: 2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]pentanoic acid

登记号

• PubChem SID: 164261285
• PubChem CID: 3738593

理论计算性质

• Acid pKa: 3.538568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7822196
• LogD (pH = 7.4): 0.37328023
• Log P: 3.736786
• 摩尔折射率: 106.0928 cm^3
• 极化性: 41.277187 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds