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

• ChemBase编号: 205495
• 分子式: C29H33NO6
• 平均质量: 491.57542
• 单一同位素质量: 491.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C29H33NO6/c1-17-23-13-14-25(18(2)26(23)36-29(34)24(17)15-20-7-5-4-6-8-20)35-19(3)27(31)30-16-21-9-11-22(12-10-21)28(32)33/h4-8,13-14,19,21-22H,9-12,15-16H2,1-3H3,(H,30,31)(H,32,33)/t19?,21-,22-
• InChIKey: IDPOBLGKQBGXKZ-GACLLYPNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261405
• PubChem CID: 3709118

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8816087
• LogD (pH = 7.4): 2.1704412
• Log P: 5.2129364
• 摩尔折射率: 135.6704 cm^3
• 极化性: 52.67235 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds