3-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 743302
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1Cn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C18H16N4O2/c1-12-6-5-7-14(10-12)22-17(19-13(2)20-22)11-21-15-8-3-4-9-16(15)24-18(21)23/h3-10H,11H2,1-2H3
• InChIKey: VBFAMUVKSOSJRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-{[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3233707
• LogD (pH = 7.4): 3.3235176
• Log P: 3.3235195
• 摩尔折射率: 90.5211 cm^3
• 极化性: 34.457527 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.25
• 极化表面积: 65.85 Å^2
• 可自由旋转的化学键: 3