5-{1-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 331462
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)COCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O3S/c20-19(25)16-8-7-15(27-16)14-6-3-9-23(14)18(24)11-26-10-17-21-12-4-1-2-5-13(12)22-17/h1-2,4-5,7-8,14H,3,6,9-11H2,(H2,20,25)(H,21,22)
• InChIKey: BLQHQUVDWAACLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(1H-benzimidazol-2-ylmethoxy)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.183947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3412756
• LogD (pH = 7.4): 1.4117917
• Log P: 1.4128387
• 摩尔折射率: 101.139 cm^3
• 极化性: 39.81775 Å^3
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.85
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 6