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

• ChemBase编号: 576368
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)NCCC2OCCN(Cc3c(C)cccc3)C2)ocnc1
• Canonical SMILES: Cc1ccccc1CN1CCOC(C1)CCNC(=O)c1cnco1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-2-3-5-15(14)11-21-8-9-23-16(12-21)6-7-20-18(22)17-10-19-13-24-17/h2-5,10,13,16H,6-9,11-12H2,1H3,(H,20,22)
• InChIKey: HHHFNRZNCKHQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.489438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8693376
• LogD (pH = 7.4): 0.74401915
• Log P: 1.0672201
• 摩尔折射率: 91.903 cm^3
• 极化性: 34.899265 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 0.6
• LOG S: -2.11
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6