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

• ChemBase编号: 743359
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3onc(c3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1onc(c1)C)C1CC1
• InChI: InChI=1S/C21H25N3O4/c1-14-11-19(28-23-14)13-22-20(25)16-3-2-4-18(12-16)27-17-7-9-24(10-8-17)21(26)15-5-6-15/h2-4,11-12,15,17H,5-10,13H2,1H3,(H,22,25)
• InChIKey: ZTDQLSGPQODZGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254281
• 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: 39.38365 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: 0.29
• LOG S: -4.79
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6