N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 626021
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H23N3O3/c1-4-15-8-5-6-11-18(15)24-21(26)16-9-7-10-17(12-16)23-22(27)20-13-19(14(2)3)25-28-20/h5-14H,4H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: GNMRPCLIPVEWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{3-[(2-ethylphenyl)carbamoyl]phenyl}-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.652697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.774415
• LogD (pH = 7.4): 4.772145
• Log P: 4.774444
• 摩尔折射率: 111.8796 cm^3
• 极化性: 40.588852 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: 3.33
• LOG S: -4.8
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6