N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 397814
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: n1(nc(c(c1C)CC(=O)NCC1Oc2c(cc(c3c(C(=O)C)cccc3)cc2)C1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C30H29N3O3/c1-19-28(20(2)33(32-19)24-9-5-4-6-10-24)17-30(35)31-18-25-16-23-15-22(13-14-29(23)36-25)27-12-8-7-11-26(27)21(3)34/h4-15,25H,16-18H2,1-3H3,(H,31,35)
• InChIKey: GLSVYJFEEPYETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.212261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3921537
• LogD (pH = 7.4): 4.3930445
• Log P: 4.3930554
• 摩尔折射率: 141.2584 cm^3
• 极化性: 55.60448 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -8.04
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7