2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 508360
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(C(=O)NCc2cc(no2)C(C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1onc(c1)C(C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3O4/c1-17(2)23-15-21(32-27-23)16-26-25(29)22-14-20(30-3)8-9-24(22)31-19-10-12-28(13-11-19)18-6-4-5-7-18/h8-9,14-15,17-19H,4-7,10-13,16H2,1-3H3,(H,26,29)
• InChIKey: QPMDRJYFCLESHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(3-isopropyl-5-isoxazolyl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.400736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12470942
• LogD (pH = 7.4): 1.4451135
• Log P: 3.4976397
• 摩尔折射率: 124.5488 cm^3
• 极化性: 47.709206 Å^3
• 极化表面积: 76.83 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: 3.43
• LOG S: -5.73
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6