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

• ChemBase编号: 794927
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n12c(nnc1CCC2)CNC(=O)c1cc2nc(oc2cc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H21N5O2/c28-22(23-14-20-26-25-19-7-4-12-27(19)20)16-9-10-18-17(13-16)24-21(29-18)11-8-15-5-2-1-3-6-15/h1-3,5-6,9-10,13H,4,7-8,11-12,14H2,(H,23,28)
• InChIKey: NUPUXNYRSXNLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.340254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.088241
• LogD (pH = 7.4): 2.0886118
• Log P: 2.0886166
• 摩尔折射率: 109.8051 cm^3
• 极化性: 41.78687 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.13
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6