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

• ChemBase编号: 584098
• 分子式: C20H21N3OS2
• 平均质量: 383.53024
• 单一同位素质量: 383.11260431
• SMILES: s1c(C2N(Cc3sc(nc3)c3ccccc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H21N3OS2/c1-21-19(24)18-10-9-17(26-18)16-8-5-11-23(16)13-15-12-22-20(25-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,24)
• InChIKey: VBCQMGOFTSTGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8028679
• LogD (pH = 7.4): 3.5238478
• Log P: 4.04032
• 摩尔折射率: 117.1677 cm^3
• 极化性: 41.316803 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: 3.37
• LOG S: -4.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5