N-[(2S,4R,6R)-2-(3-methyl-1-benzothiophen-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase编号: 360901
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: c1(sc2c(c1C)cccc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1sc2c(c1C)cccc2)C(C)C
• InChI: InChI=1S/C19H25NO2S/c1-11(2)16-9-14(20-13(4)21)10-17(22-16)19-12(3)15-7-5-6-8-18(15)23-19/h5-8,11,14,16-17H,9-10H2,1-4H3,(H,20,21)/t14-,16-,17+/m1/s1
• InChIKey: SKJJCPMMGHHANO-OIISXLGYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(3-methyl-1-benzothiophen-2-yl)-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-isopropyl-6-(3-methyl-1-benzothiophen-2-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-isopropyl-6-(3-methyl-1-benzothien-2-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.991196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7647698
• LogD (pH = 7.4): 3.7647698
• Log P: 3.7647698
• 摩尔折射率: 93.7007 cm^3
• 极化性: 37.839878 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.21
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3