(1r,4r)-4-({2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 205132
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C25H33NO6/c1-4-5-6-19-13-22(27)32-23-15(2)21(12-11-20(19)23)31-16(3)24(28)26-14-17-7-9-18(10-8-17)25(29)30/h11-13,16-18H,4-10,14H2,1-3H3,(H,26,28)(H,29,30)/t16?,17-,18-
• InChIKey: VAXQAZBOHNLPNM-ZNUUHSPMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261042
• PubChem CID: 3350468

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2413917
• LogD (pH = 7.4): 1.530224
• Log P: 4.572719
• 摩尔折射率: 120.4203 cm^3
• 极化性: 46.781788 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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