6-methyl-2-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 694236
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-9-10-18-20(12-15)24-22(23-18)21-8-5-11-26(21)14-17-13-19(25-27-17)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,21H,5,8,11,14H2,1H3,(H,23,24)
• InChIKey: MGROQUZCUXKBBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.848471
• LogD (pH = 7.4): 4.2771535
• Log P: 4.4473376
• 摩尔折射率: 105.862 cm^3
• 极化性: 43.017944 Å^3
• 极化表面积: 57.95 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: 3.07
• LOG S: -3.43
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4