N-(dimethyl-1,2-oxazol-4-yl)-5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 704669
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(NC(=O)c2sc(cc2)C2N(C/C=C/C(C)C)CCC2)c(onc1C)C
• Canonical SMILES: CC(/C=C/CN1CCCC1c1ccc(s1)C(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C20H27N3O2S/c1-13(2)7-5-11-23-12-6-8-16(23)17-9-10-18(26-17)20(24)21-19-14(3)22-25-15(19)4/h5,7,9-10,13,16H,6,8,11-12H2,1-4H3,(H,21,24)/b7-5+
• InChIKey: OCZKARXEBDLTQR-FNORWQNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.985405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6877612
• LogD (pH = 7.4): 3.4193974
• Log P: 3.7439172
• 摩尔折射率: 109.1884 cm^3
• 极化性: 40.095142 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: 3.31
• LOG S: -4.75
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6