N-(1-hydroxy-2-methylpropan-2-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 589752
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N(C(CO)(C)C)Cc2ncccc2)scc2c1CCCC2
• Canonical SMILES: OCC(N(C(=O)c1scc2c1CCCC2)Cc1ccccn1)(C)C
• InChI: InChI=1S/C19H24N2O2S/c1-19(2,13-22)21(11-15-8-5-6-10-20-15)18(23)17-16-9-4-3-7-14(16)12-24-17/h5-6,8,10,12,22H,3-4,7,9,11,13H2,1-2H3
• InChIKey: UYNFUFKWMCJYFV-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)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.769741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2140498
• LogD (pH = 7.4): 3.2314692
• Log P: 3.2316961
• 摩尔折射率: 96.5847 cm^3
• 极化性: 36.82473 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: 2.93
• LOG S: -2.91
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5