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

• ChemBase编号: 863363
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-22(2)19-12-8-7-11-17(19)20(24)23(3)14-16-13-18(21-25-16)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3
• InChIKey: AEKPIKZYFRSGAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.421044
• LogD (pH = 7.4): 3.4213731
• Log P: 3.4213774
• 摩尔折射率: 100.0547 cm^3
• 极化性: 38.202633 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5