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

• ChemBase编号: 792784
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCC2ON=C(C2)CC)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1ON=C(C1)CC
• InChI: InChI=1S/C21H29N3O5/c1-3-16-12-19(29-23-16)13-22-21(26)15-4-6-17(7-5-15)28-18-8-10-24(11-9-18)20(25)14-27-2/h4-7,18-19H,3,8-14H2,1-2H3,(H,22,26)
• InChIKey: BRLOJIBXWAQUTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.985509
• LogD (pH = 7.4): 0.9902491
• Log P: 0.9903099
• 摩尔折射率: 107.6392 cm^3
• 极化性: 41.534847 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.82
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 8