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

• ChemBase编号: 731734
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C20H25N3O5/c1-14-11-18(28-22-14)12-21-20(25)15-3-5-16(6-4-15)27-17-7-9-23(10-8-17)19(24)13-26-2/h3-6,11,17H,7-10,12-13H2,1-2H3,(H,21,25)
• InChIKey: JDVYEDPMUITFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.714169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10985511
• LogD (pH = 7.4): 0.10985956
• Log P: 0.109859645
• 摩尔折射率: 103.1956 cm^3
• 极化性: 38.993736 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.53
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6