3-(3-hydroxyphenyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]propanamide

• ChemBase编号: 354569
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c(ncc1)C)CCC(NC(=O)CCc1cc(O)ccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CCc1cccc(c1)O
• InChI: InChI=1S/C22H25N3O2/c1-17-23-13-15-25(17)14-12-21(19-7-3-2-4-8-19)24-22(27)11-10-18-6-5-9-20(26)16-18/h2-9,13,15-16,21,26H,10-12,14H2,1H3,(H,24,27)
• InChIKey: YWXWPHYXXJEMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]propanamide
• IUPAC传统名: 3-(3-hydroxyphenyl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]propanamide
• 别名: 3-(3-hydroxyphenyl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.467729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0300162
• LogD (pH = 7.4): 2.7943041
• Log P: 3.0429225
• 摩尔折射率: 106.1958 cm^3
• 极化性: 40.955933 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.23
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8