N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 448395
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: n1nc2c(n1C)ccc(C(=O)N(Cc1nc(no1)COC)CC)c2
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccc2c(c1)nnn2C)CC
• InChI: InChI=1S/C15H18N6O3/c1-4-21(8-14-16-13(9-23-3)18-24-14)15(22)10-5-6-12-11(7-10)17-19-20(12)2/h5-7H,4,8-9H2,1-3H3
• InChIKey: PSRGISGMMKDBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8887014
• LogD (pH = 7.4): 0.8887023
• Log P: 0.8887023
• 摩尔折射率: 98.528 cm^3
• 极化性: 33.023514 Å^3
• 极化表面积: 99.17 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: 7
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.68
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6