N-[2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 715885
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1cnc(c1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCc1ncn(c1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-12-17(22-18(25-12)14-4-3-5-15(19)8-14)10-23-9-16(21-11-23)6-7-20-13(2)24/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,20,24)
• InChIKey: XSNMZAOHTURART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazol-4-yl)ethyl]acetamide
• 别名: N-[2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.319413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2348276
• LogD (pH = 7.4): 1.8861517
• Log P: 1.9177642
• 摩尔折射率: 105.8598 cm^3
• 极化性: 36.976242 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6