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

• ChemBase编号: 560803
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n12c(nnc1CCC2)CNC(=O)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H21N5O3/c1-29-16-7-4-14(5-8-16)11-21-24-17-9-6-15(12-18(17)30-21)22(28)23-13-20-26-25-19-3-2-10-27(19)20/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,28)
• InChIKey: NQXRJRIMPATCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.298042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4860003
• LogD (pH = 7.4): 1.4863719
• Log P: 1.4863766
• 摩尔折射率: 111.6673 cm^3
• 极化性: 42.544132 Å^3
• 极化表面积: 95.07 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: 1.6
• LOG S: -3.51
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6