N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-propanamidobenzamide

• ChemBase编号: 555090
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1c(cc(o1)CN(C(=O)c1cc(NC(=O)CC)ccc1)C)c1ccccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-3-20(25)22-17-11-7-10-16(12-17)21(26)24(2)14-18-13-19(23-27-18)15-8-5-4-6-9-15/h4-13H,3,14H2,1-2H3,(H,22,25)
• InChIKey: LGSHIOAQOLPPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-propanamidobenzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3-propanamidobenzamide
• 别名: N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]-3-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.8393345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2515793
• LogD (pH = 7.4): 3.2515795
• Log P: 3.2515798
• 摩尔折射率: 105.116 cm^3
• 极化性: 40.08725 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6