2-(2-methoxyethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 711149
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H21N5O3/c1-25-9-7-17-20-13-6-5-12(10-14(13)26-17)18(24)19-11-16-22-21-15-4-2-3-8-23(15)16/h5-6,10H,2-4,7-9,11H2,1H3,(H,19,24)
• InChIKey: DJJBTZZFJKFEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.298752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31678256
• LogD (pH = 7.4): 0.3171631
• Log P: 0.317168
• 摩尔折射率: 96.236 cm^3
• 极化性: 36.67471 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: 0.48
• LOG S: -2.2
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6