N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 767999
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1=C(CC(O1)CNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-15-12-17(25-22-15)13-21-18(23)19(8-10-20-11-9-19)24-16-6-4-14(2)5-7-16/h4-7,17,20H,3,8-13H2,1-2H3,(H,21,23)
• InChIKey: BBEVFMOUONHSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.956589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0817997
• LogD (pH = 7.4): -0.060078017
• Log P: 2.1164582
• 摩尔折射率: 95.5293 cm^3
• 极化性: 37.56837 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.29
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 6