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

• ChemBase编号: 446612
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c([nH]1)cccc2C)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-11(2)16-10-14(22-25-16)19(24)23-9-5-8-15(23)18-20-13-7-4-6-12(3)17(13)21-18/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,20,21)
• InChIKey: HXBAKKSEFZHQCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.903974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1231353
• LogD (pH = 7.4): 3.32048
• Log P: 3.3237634
• 摩尔折射率: 95.3227 cm^3
• 极化性: 36.90653 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.86
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3