3-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase编号: 549727
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(c(n(c1)CCC(=O)N)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: NC(=O)CCn1cnc(c1c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C18H17N3O2/c19-16(23)10-11-21-12-20-17(13-4-2-1-3-5-13)18(21)14-6-8-15(22)9-7-14/h1-9,12,22H,10-11H2,(H2,19,23)
• InChIKey: BRERHPBNJBVVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 3-[5-(4-hydroxyphenyl)-4-phenylimidazol-1-yl]propanamide
• 别名: 3-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.819693
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0202527
• LogD (pH = 7.4): 2.2766793
• Log P: 2.2832422
• 摩尔折射率: 88.2745 cm^3
• 极化性: 36.423275 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.58
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5