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

• ChemBase编号: 855690
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-12-10-14(20-25-12)16-8-4-5-9-21(16)17(23)11-22-15-7-3-2-6-13(15)19-18(22)24/h2-3,6-7,10,16H,4-5,8-9,11H2,1H3,(H,19,24)
• InChIKey: BFKAFJFMNNCEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7411746
• LogD (pH = 7.4): 1.7411743
• Log P: 1.7411758
• 摩尔折射率: 93.3803 cm^3
• 极化性: 34.51551 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: 1.45
• LOG S: -2.92
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 3