N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 633209
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H27N5O4S/c1-15-11-16(2)30(29-15)13-23(31)26-12-21-17(3)34-25(28-21)18-5-7-19(8-6-18)27-24(32)22-10-9-20(35-22)14-33-4/h5-11H,12-14H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: XUXWHVRRGUWQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[4-(4-{[2-(3,5-dimethylpyrazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-{4-[4-({[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-5-(methoxymethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.6847725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6093814
• LogD (pH = 7.4): 2.6118512
• Log P: 2.6119044
• 摩尔折射率: 156.3318 cm^3
• 极化性: 50.697968 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -7.13
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8