3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 622924
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCc2cc(no2)O)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H20N4O3/c1-11-4-6-13-14(9-11)20-18(19-13)15-3-2-8-22(15)17(24)7-5-12-10-16(23)21-25-12/h4,6,9-10,15H,2-3,5,7-8H2,1H3,(H,19,20)(H,21,23)
• InChIKey: ZOBLRZFKDRVNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.09145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0089452
• LogD (pH = 7.4): 0.98977476
• Log P: 1.931757
• 摩尔折射率: 92.5277 cm^3
• 极化性: 35.962162 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.13
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4