N-[4-({[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 840789
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N[C@H](C(C)C)CO)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N[C@H](C(C)C)CO
• InChI: InChI=1S/C17H26N2O3/c1-4-5-16(21)18-14-8-6-13(7-9-14)10-17(22)19-15(11-20)12(2)3/h6-9,12,15,20H,4-5,10-11H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1
• InChIKey: IPXWJBXKGBNSIK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}methyl)phenyl]butanamide
• IUPAC传统名: N-[4-({[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}methyl)phenyl]butanamide
• 别名: N-[4-(2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-2-oxoethyl)phenyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.111933
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0245106
• LogD (pH = 7.4): 2.0245106
• Log P: 2.0245106
• 摩尔折射率: 87.8821 cm^3
• 极化性: 33.60825 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.82
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8