4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 676397
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2onc(c2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1onc(c1)C
• InChI: InChI=1S/C21H25N3O4/c1-14-12-19(28-23-14)13-22-20(25)15-4-6-17(7-5-15)27-18-8-10-24(11-9-18)21(26)16-2-3-16/h4-7,12,16,18H,2-3,8-11,13H2,1H3,(H,22,25)
• InChIKey: GJRZYDFPSXTWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(3-methylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.714172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0637727
• LogD (pH = 7.4): 1.0637773
• Log P: 1.0637774
• 摩尔折射率: 104.1414 cm^3
• 极化性: 39.383057 Å^3
• 极化表面积: 84.67 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: 1.59
• LOG S: -3.35
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6