2-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 502677
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(onc(c1)CC)CN(Cc1c(OCC(=O)N2CCCCC2)cccc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccccc1OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-18-13-19(27-22-18)15-23(2)14-17-9-5-6-10-20(17)26-16-21(25)24-11-7-4-8-12-24/h5-6,9-10,13H,3-4,7-8,11-12,14-16H2,1-2H3
• InChIKey: QUKQEXKTIPEWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1618463
• LogD (pH = 7.4): 2.4495468
• Log P: 2.5666559
• 摩尔折射率: 106.0566 cm^3
• 极化性: 40.601154 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: 2.56
• LOG S: -4.09
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8