2-methyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase编号: 561786
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc3nc([nH]c3cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H21N5O2/c1-10(2)16-21-17(25-22-16)15-5-4-8-23(15)18(24)12-6-7-13-14(9-12)20-11(3)19-13/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,19,20)
• InChIKey: CIUGGXBJUIHYOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.7166138
• 摩尔折射率: 93.9488 cm^3
• 极化性: 36.03022 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.198019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4369073
• LogD (pH = 7.4): 2.7115352

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.17
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1