N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 334547
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-2-21-22(25-17-29-21)23(28)27(16-19-6-5-11-24-14-19)15-18-9-12-26(13-10-18)20-7-3-4-8-20/h5-6,11,14,17-18,20H,2-4,7-10,12-13,15-16H2,1H3
• InChIKey: TUACJCMBKQJYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85685265
• LogD (pH = 7.4): 0.16838486
• Log P: 2.6699731
• 摩尔折射率: 114.0789 cm^3
• 极化性: 43.616405 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.48
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7