N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 453582
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(s1)CCC(C2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-4-5-16-15(8-13)9-17(24-16)18(22)21(6-7-23-3)12-14-10-19-20(2)11-14/h9-11,13H,4-8,12H2,1-3H3
• InChIKey: YVQWNWYYKIOHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1611097
• LogD (pH = 7.4): 3.161189
• Log P: 3.16119
• 摩尔折射率: 108.3481 cm^3
• 极化性: 36.386986 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.68
• LOG S: -4.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6