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

• ChemBase编号: 546513
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: n1c(cc(o1)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C23H29N3O4/c1-15(2)21-13-20(30-25-21)14-24-22(27)16-5-7-18(8-6-16)29-19-9-11-26(12-10-19)23(28)17-3-4-17/h5-8,13,15,17,19H,3-4,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: LUGPJFYAEDIIDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.712129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3072968
• LogD (pH = 7.4): 2.3072994
• Log P: 2.3072996
• 摩尔折射率: 113.3428 cm^3
• 极化性: 43.051353 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.56
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6