5-{methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 726964
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(Cc1n(cnn1)CCC)C)cc2)[O-]
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C14H16N6O3/c1-3-6-19-9-15-16-13(19)8-18(2)14(21)10-4-5-12-11(7-10)17-23-20(12)22/h4-5,7,9H,3,6,8H2,1-2H3
• InChIKey: RNMSMLWSJXZLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{methyl[(4-propyl-1,2,4-triazol-3-yl)methyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1231177
• LogD (pH = 7.4): -1.1230015
• Log P: -1.123
• 摩尔折射率: 106.089 cm^3
• 极化性: 31.022371 Å^3
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.84
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 5