3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide

• ChemBase编号: 449247
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: c1(c(onc1C)C)CCC(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)CCc1c(C)noc1C)CC(C)C
• InChI: InChI=1S/C26H39N3O3/c1-19(2)16-29(26(30)11-10-24-20(3)27-32-21(24)4)17-22-12-14-28(15-13-22)18-23-8-6-7-9-25(23)31-5/h6-9,19,22H,10-18H2,1-5H3
• InChIKey: YSCGUMKZYXPBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89620227
• LogD (pH = 7.4): 2.661007
• Log P: 3.6899612
• 摩尔折射率: 129.8545 cm^3
• 极化性: 49.730804 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.84
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8