N-(3-{4-[(cyclopropylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 364854
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: n1c(oc(c1CNC(=O)C1CC1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(C1CC1)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C21H21N3O3S/c1-12-6-9-18(28-12)20(26)23-16-5-3-4-15(10-16)21-24-17(13(2)27-21)11-22-19(25)14-7-8-14/h3-6,9-10,14H,7-8,11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SAISDAUXCRSIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(cyclopropylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-(3-{4-[(cyclopropylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-methylthiophene-2-carboxamide
• 别名: N-[3-(4-{[(cyclopropylcarbonyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.899853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5959742
• LogD (pH = 7.4): 3.5959659
• Log P: 3.595979
• 摩尔折射率: 119.2926 cm^3
• 极化性: 41.09091 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 2.45
• LOG S: -5.93
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6