N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1-benzothiophene-5-carboxamide

• ChemBase编号: 754355
• 分子式: C18H18N2O2S
• 平均质量: 326.41272
• 单一同位素质量: 326.10889883
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc2c(scc2)cc1
• Canonical SMILES: COCC(N(C(=O)c1ccc2c(c1)ccs2)C)c1ccccn1
• InChI: InChI=1S/C18H18N2O2S/c1-20(16(12-22-2)15-5-3-4-9-19-15)18(21)14-6-7-17-13(11-14)8-10-23-17/h3-11,16H,12H2,1-2H3
• InChIKey: PPAPARAEIDDMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1-benzothiophene-5-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8881705
• LogD (pH = 7.4): 2.9003587
• Log P: 2.9005165
• 摩尔折射率: 90.9922 cm^3
• 极化性: 36.07441 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.01
• LOG S: -2.85
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5