N-methyl-5-{1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 679470
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(cc3)C)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1coc2c1ccc(c2)C
• InChI: InChI=1S/C21H22N2O3S/c1-13-5-6-15-14(12-26-17(15)10-13)11-20(24)23-9-3-4-16(23)18-7-8-19(27-18)21(25)22-2/h5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,22,25)
• InChIKey: FKBZCOBPDDUVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-{1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[(6-methyl-1-benzofuran-3-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843264
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2336233
• LogD (pH = 7.4): 3.233623
• Log P: 3.2336233
• 摩尔折射率: 105.3364 cm^3
• 极化性: 40.9296 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.69
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4