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

• ChemBase编号: 314478
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1oc2c(c1C)cc(cc2)C)CO
• InChI: InChI=1S/C16H21NO3S/c1-10-4-5-14-13(8-10)11(2)15(20-14)16(19)17-12(9-18)6-7-21-3/h4-5,8,12,18H,6-7,9H2,1-3H3,(H,17,19)/t12-/m0/s1
• InChIKey: SGCKJVXFSOQHTI-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828115
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.531431
• LogD (pH = 7.4): 2.531431
• Log P: 2.531431
• 摩尔折射率: 86.6339 cm^3
• 极化性: 33.95832 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5