N-(2,4-dimethylphenyl)-3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase编号: 721079
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(n(c1)CCC(=O)Nc1c(cc(cc1)C)C)C1COCC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-8-9-21(18(2)14-17)26-22(28)10-12-27-16-25-23(19-6-4-3-5-7-19)24(27)20-11-13-29-15-20/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,26,28)
• InChIKey: QWTIZCFKZMBOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[5-(oxolan-3-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[5-(oxolan-3-yl)-4-phenylimidazol-1-yl]propanamide
• 别名: N-(2,4-dimethylphenyl)-3-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.656544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6874995
• LogD (pH = 7.4): 4.136735
• Log P: 4.1491966
• 摩尔折射率: 116.8122 cm^3
• 极化性: 45.21077 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.7
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6