N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase编号: 549045
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N[C@@H](CCSC)CO
• InChI: InChI=1S/C18H25NO3S/c1-4-5-13-6-7-16-15(10-13)12(2)17(22-16)18(21)19-14(11-20)8-9-23-3/h6-7,10,14,20H,4-5,8-9,11H2,1-3H3,(H,19,21)/t14-/m0/s1
• InChIKey: BSYUXTXRQRATSG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.82626
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4205682
• LogD (pH = 7.4): 3.4205682
• Log P: 3.4205682
• 摩尔折射率: 95.8359 cm^3
• 极化性: 37.642147 Å^3
• 极化表面积: 62.47 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: 2
• Log P: 3.55
• LOG S: -5.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5