2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 317016
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C18H23N5O3/c19-15(24)11-23-10-7-20-17(23)12-5-8-22(9-6-12)18(25)16-13-3-1-2-4-14(13)26-21-16/h7,10,12H,1-6,8-9,11H2,(H2,19,24)
• InChIKey: HCXRLIAMMFZDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.425057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23659873
• LogD (pH = 7.4): 0.38087577
• Log P: 0.40699548
• 摩尔折射率: 95.5087 cm^3
• 极化性: 35.504375 Å^3
• 极化表面积: 107.25 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: 1
• Log P: -1.19
• LOG S: -2.1
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 4