N-cyclopentyl-3-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-4-carboxamide

• ChemBase编号: 662427
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: C(=O)(c1c(onc1CC)C)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C
• InChI: InChI=1S/C27H39N3O2/c1-4-25-26(21(3)32-28-25)27(31)30(24-11-7-8-12-24)19-22-13-16-29(17-14-22)18-15-23-10-6-5-9-20(23)2/h5-6,9-10,22,24H,4,7-8,11-19H2,1-3H3
• InChIKey: WADCWZFSFHKRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-3-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-4-carboxamide
• 别名: N-cyclopentyl-3-ethyl-5-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-4-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7162353
• LogD (pH = 7.4): 3.1551492
• Log P: 5.0359154
• 摩尔折射率: 131.831 cm^3
• 极化性: 49.808693 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7