(1r,4r)-4-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 669607
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C19H23NO5/c1-11-15-8-7-14(24-2)9-16(15)25-17(11)18(21)20-10-12-3-5-13(6-4-12)19(22)23/h7-9,12-13H,3-6,10H2,1-2H3,(H,20,21)(H,22,23)/t12-,13-
• InChIKey: OALQDRXIBSGFAO-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.43922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7239527
• LogD (pH = 7.4): -0.037997622
• Log P: 2.8194647
• 摩尔折射率: 92.241 cm^3
• 极化性: 36.356808 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5