5-({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 570046
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: [n+]1(c2c(no1)cc(C(=O)NCC1(CC1)Cn1cncc1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C15H15N5O3/c21-14(11-1-2-13-12(7-11)18-23-20(13)22)17-8-15(3-4-15)9-19-6-5-16-10-19/h1-2,5-7,10H,3-4,8-9H2,(H,17,21)
• InChIKey: MYHSDTBNKDUDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1181985
• LogD (pH = 7.4): -0.45541665
• Log P: -0.3754
• 摩尔折射率: 103.6754 cm^3
• 极化性: 31.227365 Å^3
• 极化表面积: 99.89 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.07
• 极化表面积: 99.89 Å^2
• 可自由旋转的化学键: 5