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

• ChemBase编号: 558744
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(CN2C(c3sc(C(=O)NCC(C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: CC(CNC(=O)c1ccc(s1)C1CCCN1Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H27N3O2S/c1-12(2)10-20-19(23)18-8-7-17(25-18)16-6-5-9-22(16)11-15-13(3)21-24-14(15)4/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,23)
• InChIKey: PCOKIAIXOSSVSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0816509
• LogD (pH = 7.4): 2.7544968
• Log P: 3.1640975
• 摩尔折射率: 102.001 cm^3
• 极化性: 38.315804 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.26
• LOG S: -4.62
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6