1-(2-hydroxyethyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 394669
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc2ncn(c2cc1)CCO)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H21N5O3/c1-11(2)16-19-15(20-25-16)9-21(3)17(24)12-4-5-14-13(8-12)18-10-22(14)6-7-23/h4-5,8,10-11,23H,6-7,9H2,1-3H3
• InChIKey: KOFFDVUTAMBFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4068242
• LogD (pH = 7.4): 1.4716957
• Log P: 1.472604
• 摩尔折射率: 93.4108 cm^3
• 极化性: 35.555847 Å^3
• 极化表面积: 97.28 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: -0.19
• LOG S: -2.85
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6