N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 858092
• 分子式: C17H20N2OS2
• 平均质量: 332.4835
• 单一同位素质量: 332.10170527
• SMILES: n1c(scc1CN(C(=O)C1Sc2c(C1)cccc2)C)C(C)C
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C17H20N2OS2/c1-11(2)16-18-13(10-21-16)9-19(3)17(20)15-8-12-6-4-5-7-14(12)22-15/h4-7,10-11,15H,8-9H2,1-3H3
• InChIKey: JPWNHRHPYCEFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.41412
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.491097
• LogD (pH = 7.4): 3.4916837
• Log P: 3.4916914
• 摩尔折射率: 92.6605 cm^3
• 极化性: 35.867737 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4