N-cyclobutyl-5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 677386
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC4CCC4)cc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1ccc(s1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C20H25N3O3S/c1-3-17-21-12(2)18(26-17)20(25)23-11-5-8-14(23)15-9-10-16(27-15)19(24)22-13-6-4-7-13/h9-10,13-14H,3-8,11H2,1-2H3,(H,22,24)
• InChIKey: ZMLUPQSLNHJXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-cyclobutyl-5-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-cyclobutyl-5-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3079088
• LogD (pH = 7.4): 2.3079095
• Log P: 2.3079095
• 摩尔折射率: 103.4609 cm^3
• 极化性: 38.965767 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5