1-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 743461
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4O3/c1-11-9-15(24-19-11)14-7-4-8-20(14)16(22)10-21-13-6-3-2-5-12(13)18-17(21)23/h2-3,5-6,9,14H,4,7-8,10H2,1H3,(H,18,23)
• InChIKey: QXGUUPLOXKBAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{2-[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.872511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9147517
• LogD (pH = 7.4): 0.91475445
• Log P: 0.91475594
• 摩尔折射率: 88.5457 cm^3
• 极化性: 32.681408 Å^3
• 极化表面积: 78.68 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: 0.89
• LOG S: -2.34
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 3