(1r,4r)-4-{[(2-methyl-1-benzofuran-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 706578
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c12cc(oc1ccc(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c2)C
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H21NO4/c1-11-8-15-9-14(6-7-16(15)23-11)17(20)19-10-12-2-4-13(5-3-12)18(21)22/h6-9,12-13H,2-5,10H2,1H3,(H,19,20)(H,21,22)/t12-,13-
• InChIKey: GVIQJAFSMUWMTF-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(2-methyl-1-benzofuran-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(2-methyl-1-benzofuran-5-yl)formamido]methyl}cyclohexane-1-carboxylic acid
• 别名: trans-4-({[(2-methyl-1-benzofuran-5-yl)carbonyl]amino}methyl)cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.051942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2835864
• LogD (pH = 7.4): -0.38525322
• Log P: 2.7432747
• 摩尔折射率: 86.0088 cm^3
• 极化性: 33.818348 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.85
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4