5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-phenylthiophene-2-carboxamide

• ChemBase编号: 604994
• 分子式: C20H21N3OS2
• 平均质量: 383.53024
• 单一同位素质量: 383.11260431
• SMILES: s1c(C2N(Cc3sc(nc3)C)CCC2)ccc1C(=O)Nc1ccccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC1c1ccc(s1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N3OS2/c1-14-21-12-16(25-14)13-23-11-5-8-17(23)18-9-10-19(26-18)20(24)22-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3,(H,22,24)
• InChIKey: FHIBWWRPPQJWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-phenylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-N-phenylthiophene-2-carboxamide
• 别名: 5-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-N-phenyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.306008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2227123
• LogD (pH = 7.4): 3.8346608
• Log P: 4.156183
• 摩尔折射率: 108.0652 cm^3
• 极化性: 40.742764 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.56
• LOG S: -5.03
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5