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

• ChemBase编号: 838519
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C27H34N4O2/c1-4-25-26(21(3)33-29-25)27(32)31(18-23-9-7-13-28-16-23)17-22-11-14-30(15-12-22)19-24-10-6-5-8-20(24)2/h5-10,13,16,22H,4,11-12,14-15,17-19H2,1-3H3
• InChIKey: TZXDVOQCVHLMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5346286
• LogD (pH = 7.4): 2.090143
• Log P: 3.899353
• 摩尔折射率: 133.1185 cm^3
• 极化性: 50.09592 Å^3
• 极化表面积: 62.47 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: 3.78
• LOG S: -3.35
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7