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

• ChemBase编号: 354142
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3nocc3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1nocc1)C1CC1
• InChI: InChI=1S/C20H23N3O4/c24-19(21-13-16-8-11-26-22-16)15-2-1-3-18(12-15)27-17-6-9-23(10-7-17)20(25)14-4-5-14/h1-3,8,11-12,14,17H,4-7,9-10,13H2,(H,21,24)
• InChIKey: HFQDKGNEWFNPMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.301149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0938776
• LogD (pH = 7.4): 1.0938779
• Log P: 1.093878
• 摩尔折射率: 99.1502 cm^3
• 极化性: 37.627747 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: 0.02
• LOG S: -3.92
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6