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

• ChemBase编号: 860064
• 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)N(Cc2nocc2)C)cc1)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)Cc1ccon1
• InChI: InChI=1S/C21H25N3O4/c1-23(14-17-10-13-27-22-17)20(25)15-4-6-18(7-5-15)28-19-8-11-24(12-9-19)21(26)16-2-3-16/h4-7,10,13,16,19H,2-3,8-9,11-12,14H2,1H3
• InChIKey: AXMKAPFNIRMXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3175536
• LogD (pH = 7.4): 1.3175541
• Log P: 1.3175541
• 摩尔折射率: 104.0469 cm^3
• 极化性: 39.460194 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.01
• LOG S: -3.1
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6