2-[(2-fluorophenyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 497588
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: n12c(nnc1CCC2)CNC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H18FN5O2/c22-15-5-2-1-4-13(15)11-20-24-16-8-7-14(10-17(16)29-20)21(28)23-12-19-26-25-18-6-3-9-27(18)19/h1-2,4-5,7-8,10H,3,6,9,11-12H2,(H,23,28)
• InChIKey: LCZKJBWFQXQUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7863737
• LogD (pH = 7.4): 1.7867451
• Log P: 1.78675
• 摩尔折射率: 105.4205 cm^3
• 极化性: 39.705757 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.53
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5