N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 587001
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(nc(cs1)CNC(=O)c1sc2c(c1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H21N3OS2/c21-16(15-9-12-5-1-2-6-14(12)23-15)18-10-13-11-22-17(19-13)20-7-3-4-8-20/h9,11H,1-8,10H2,(H,18,21)
• InChIKey: FEUVYRKFXIALFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.444296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2075877
• LogD (pH = 7.4): 4.2079616
• Log P: 4.2079663
• 摩尔折射率: 95.085 cm^3
• 极化性: 35.32468 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4