N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase编号: 389435
• 分子式: C28H25N5O3
• 平均质量: 479.5298
• 单一同位素质量: 479.19573969
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N(Cc2nc3c(o2)cccc3)C)ccc1
• Canonical SMILES: O=C(Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1nc2c(o1)cccc2)C)Cc1cccc(c1)C
• InChI: InChI=1S/C28H25N5O3/c1-19-7-5-8-20(13-19)14-26(34)30-22-16-29-33(17-22)23-10-6-9-21(15-23)28(35)32(2)18-27-31-24-11-3-4-12-25(24)36-27/h3-13,15-17H,14,18H2,1-2H3,(H,30,34)
• InChIKey: PCPJIXLHFYKNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.086778
• LogD (pH = 7.4): 4.086765
• Log P: 4.0867877
• 摩尔折射率: 138.5223 cm^3
• 极化性: 53.2538 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.57
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7