2-(2-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 451520
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCc2c(onc2C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O3/c1-12-15(13(2)26-21-12)5-6-17(25)22-8-3-4-14(10-22)18-20-7-9-23(18)11-16(19)24/h7,9,14H,3-6,8,10-11H2,1-2H3,(H2,19,24)
• InChIKey: MWIJQKBXXKUDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9131665
• LogD (pH = 7.4): -0.30825704
• Log P: -0.28362972
• 摩尔折射率: 96.6066 cm^3
• 极化性: 36.41295 Å^3
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.8
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 6