2-(2H-1,2,3-benzotriazol-2-yl)-N-{[(2,5-difluorophenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 649861
• 分子式: C16H13F2N5O2
• 平均质量: 345.3035264
• 单一同位素质量: 345.10373112
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCC(=O)Nc1cc(ccc1F)F
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C16H13F2N5O2/c17-10-5-6-11(18)14(7-10)20-15(24)8-19-16(25)9-23-21-12-3-1-2-4-13(12)22-23/h1-7H,8-9H2,(H,19,25)(H,20,24)
• InChIKey: IOJXSYYOBCGJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-{[(2,5-difluorophenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-{[(2,5-difluorophenyl)carbamoyl]methyl}acetamide
• 别名: N~2~-(2H-1,2,3-benzotriazol-2-ylacetyl)-N~1~-(2,5-difluorophenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.821723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5789868
• LogD (pH = 7.4): 1.5788398
• Log P: 1.578989
• 摩尔折射率: 97.1944 cm^3
• 极化性: 32.5576 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5