N-cyclohexyl-5-[1-(3-hydroxypyridine-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 593070
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C(=O)(N1C(c2sc(C(=O)NC3CCCCC3)cc2)CCC1)c1ncccc1O
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncccc1O)NC1CCCCC1
• InChI: InChI=1S/C21H25N3O3S/c25-16-9-4-12-22-19(16)21(27)24-13-5-8-15(24)17-10-11-18(28-17)20(26)23-14-6-2-1-3-7-14/h4,9-12,14-15,25H,1-3,5-8,13H2,(H,23,26)
• InChIKey: XHOQKZLAZVHTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-[1-(3-hydroxypyridine-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-cyclohexyl-5-[1-(3-hydroxypyridine-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-cyclohexyl-5-{1-[(3-hydroxy-2-pyridinyl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 7.515381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8906717
• LogD (pH = 7.4): 3.6549761
• Log P: 3.8947961
• 摩尔折射率: 107.8689 cm^3
• 极化性: 40.973034 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.91
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4