N-butyl-5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 484045
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(CC(=O)N2C(c3sc(C(=O)NCCCC)cc3)CCC2)c(onc1C)C
• Canonical SMILES: CCCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O3S/c1-4-5-10-21-20(25)18-9-8-17(27-18)16-7-6-11-23(16)19(24)12-15-13(2)22-26-14(15)3/h8-9,16H,4-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: MJJYNXOWALIEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-butyl-5-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-butyl-5-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.580407
• LogD (pH = 7.4): 2.5804536
• Log P: 2.5804543
• 摩尔折射率: 106.5109 cm^3
• 极化性: 39.878296 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.23
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7