N-(2-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 348534
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2C(CCNC(=O)C)CCCC2)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C22H29N3O4/c1-15-7-8-16(2)21(12-15)28-14-19-13-20(24-29-19)22(27)25-11-5-4-6-18(25)9-10-23-17(3)26/h7-8,12-13,18H,4-6,9-11,14H2,1-3H3,(H,23,26)
• InChIKey: UTBBRDAXAZKMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-{2-[1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.9937105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5272355
• LogD (pH = 7.4): 2.5272355
• Log P: 2.5272355
• 摩尔折射率: 111.1067 cm^3
• 极化性: 41.87566 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.03
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7