N-(1-hydroxy-2-methylpropan-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

• ChemBase编号: 380960
• 分子式: C19H20N2O2S
• 平均质量: 340.4393
• 单一同位素质量: 340.12454889
• SMILES: c1(C(=O)N(C(CO)(C)C)Cc2ncccc2)sc2c(c1)cccc2
• Canonical SMILES: OCC(N(C(=O)c1cc2c(s1)cccc2)Cc1ccccn1)(C)C
• InChI: InChI=1S/C19H20N2O2S/c1-19(2,13-22)21(12-15-8-5-6-10-20-15)18(23)17-11-14-7-3-4-9-16(14)24-17/h3-11,22H,12-13H2,1-2H3
• InChIKey: ZEUNTEWWFCZSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.769742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8573785
• LogD (pH = 7.4): 2.8747976
• Log P: 2.8750248
• 摩尔折射率: 95.3368 cm^3
• 极化性: 37.864643 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.95
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5