N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 369028
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: n1c(oc(c1CNC(=O)CCc1c(n(nc1C)C)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-18-24(19(2)33(4)32-18)14-15-26(34)29-17-25-20(3)36-28(31-25)22-10-12-23(13-11-22)30-27(35)16-21-8-6-5-7-9-21/h5-13H,14-17H2,1-4H3,(H,29,34)(H,30,35)
• InChIKey: VRMWPNLJFNLROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.4068985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.272781
• LogD (pH = 7.4): 3.2752736
• Log P: 3.275306
• 摩尔折射率: 161.9661 cm^3
• 极化性: 53.076237 Å^3
• 极化表面积: 102.05 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: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -7.84
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 9