N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 700946
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(oc2c1cc(cc2)C)c1cc(c(NC(=O)CCCn2ncnc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)c1nc2c(o1)ccc(c2)C)CCCn1cncn1
• InChI: InChI=1S/C21H21N5O2/c1-14-5-8-19-18(10-14)25-21(28-19)16-6-7-17(15(2)11-16)24-20(27)4-3-9-26-13-22-12-23-26/h5-8,10-13H,3-4,9H2,1-2H3,(H,24,27)
• InChIKey: HWNTYOCVJMOPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.695881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5505278
• LogD (pH = 7.4): 3.5507746
• Log P: 3.550778
• 摩尔折射率: 129.8009 cm^3
• 极化性: 41.71201 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.59
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6