N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 521991
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(CN(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-18(21(26)25(4)13-19-15(2)24-27-16(19)3)8-5-9-20(14)23-12-17-7-6-10-22-11-17/h5-11,23H,12-13H2,1-4H3
• InChIKey: RUEWEIQTDYSGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1098793
• LogD (pH = 7.4): 2.18315
• Log P: 2.1841884
• 摩尔折射率: 108.4163 cm^3
• 极化性: 39.38194 Å^3
• 极化表面积: 71.26 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: 1.71
• LOG S: -2.02
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6