N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 521311
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)onc(c1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1onc(c1)C)CC(C)C
• InChI: InChI=1S/C23H33N3O3/c1-17(2)14-26(23(27)22-13-18(3)24-29-22)15-19-9-11-25(12-10-19)16-20-7-5-6-8-21(20)28-4/h5-8,13,17,19H,9-12,14-16H2,1-4H3
• InChIKey: WNURXDXKZHYKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1919615
• LogD (pH = 7.4): 1.9567136
• Log P: 2.9856668
• 摩尔折射率: 115.9299 cm^3
• 极化性: 44.07916 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.97
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8