6-methyl-2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 555810
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-14-9-10-17-18(12-14)24-21(23-17)19-8-5-11-26(19)22(27)16-13-28-25-20(16)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3,(H,23,24)
• InChIKey: HGIMJVMUHWGTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[(3-phenyl-4-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.6034565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7217097
• LogD (pH = 7.4): 3.8813963
• Log P: 3.883932
• 摩尔折射率: 106.3136 cm^3
• 极化性: 42.430397 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: 1.36
• LOG S: -3.08
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3