2-(carbamoylamino)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide

• ChemBase编号: 832145
• 分子式: C13H14F3N5O2
• 平均质量: 329.2777696
• 单一同位素质量: 329.10995937
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)CNC(=O)N
• Canonical SMILES: O=C(NCc1nc2c(n1C)ccc(c2)C(F)(F)F)CNC(=O)N
• InChI: InChI=1S/C13H14F3N5O2/c1-21-9-3-2-7(13(14,15)16)4-8(9)20-10(21)5-18-11(22)6-19-12(17)23/h2-4H,5-6H2,1H3,(H,18,22)(H3,17,19,23)
• InChIKey: CRBIVTPBVYOYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 11.49464
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.120634854
• LogD (pH = 7.4): -0.06087305
• Log P: -0.060018737
• 摩尔折射率: 74.5633 cm^3
• 极化性: 28.544071 Å^3
• 极化表面积: 102.04 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: 3
• 质子供体: 3
• Log P: 0.43
• LOG S: -1.97
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 5