N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 777856
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Sc2c(C1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)C1Cc2c(S1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-16(14(2)21(3)20-13)12-22(9-10-24-4)19(23)18-11-15-7-5-6-8-17(15)25-18/h5-8,18H,9-12H2,1-4H3
• InChIKey: ZEJXGLWLLNIAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.37196
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0945842
• LogD (pH = 7.4): 2.0966296
• Log P: 2.0966558
• 摩尔折射率: 114.0203 cm^3
• 极化性: 39.11947 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: 2.4
• LOG S: -3.87
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6