6-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 670386
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2noc(c2)CCC)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-5-13-11-16(22-25-13)19(24)23-9-4-6-17(23)18-20-14-8-7-12(2)10-15(14)21-18/h7-8,10-11,17H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: APGMJLGIFVJVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(5-propyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2411427
• LogD (pH = 7.4): 3.4008234
• Log P: 3.4033592
• 摩尔折射率: 95.4521 cm^3
• 极化性: 36.90548 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4