3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 590735
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1nc2c(n1CCC(=O)N(Cc1nc(no1)c1ccccc1)C)cccc2
• Canonical SMILES: CN(C(=O)CCn1nnc2c1cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c1-24(13-17-20-19(22-27-17)14-7-3-2-4-8-14)18(26)11-12-25-16-10-6-5-9-15(16)21-23-25/h2-10H,11-13H2,1H3
• InChIKey: OSIQTYMEWVKDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-(1H-1,2,3-benzotriazol-1-yl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7571979
• LogD (pH = 7.4): 2.757202
• Log P: 2.7572021
• 摩尔折射率: 121.6405 cm^3
• 极化性: 39.16257 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6