3-[(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 399887
• 分子式: C17H13F3N6O2
• 平均质量: 390.3193296
• 单一同位素质量: 390.10520835
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(Cn2nnc(c2)Cn2c(=O)oc3c2cccc3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N6O2/c1-10-6-14(17(18,19)20)22-15(21-10)9-25-7-11(23-24-25)8-26-12-4-2-3-5-13(12)28-16(26)27/h2-7H,8-9H2,1H3
• InChIKey: QMKRBNAHUILYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-[(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2-one
• 别名: 3-[(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5241349
• LogD (pH = 7.4): 2.5241835
• Log P: 2.524184
• 摩尔折射率: 101.7117 cm^3
• 极化性: 33.316643 Å^3
• 极化表面积: 86.03 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.46
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 4