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

• ChemBase编号: 334381
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: n1c(oc(c1CNC(=O)C1CN(C(=O)C1)CC(C)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C26H30N4O4S/c1-15(2)13-30-14-19(11-23(30)31)24(32)27-12-21-17(4)34-26(29-21)18-6-5-7-20(10-18)28-25(33)22-9-8-16(3)35-22/h5-10,15,19H,11-14H2,1-4H3,(H,27,32)(H,28,33)
• InChIKey: PUOVQRSBFYQNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[3-(5-methylthiophene-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-({5-methyl-2-[3-(5-methylthiophene-2-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-{[5-methyl-2-(3-{[(5-methyl-2-thienyl)carbonyl]amino}phenyl)-1,3-oxazol-4-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.901904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3065457
• LogD (pH = 7.4): 3.3065374
• Log P: 3.3065503
• 摩尔折射率: 146.2344 cm^3
• 极化性: 51.51962 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.88
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 7