4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 564204
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)ccc1C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C22H29N3O4/c1-16-3-4-17(2)21(13-16)28-15-19-14-20(23-29-19)22(26)25-7-5-18(6-8-25)24-9-11-27-12-10-24/h3-4,13-14,18H,5-12,15H2,1-2H3
• InChIKey: WHQWTEXZGMEWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-[1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57854587
• LogD (pH = 7.4): 2.104695
• Log P: 2.3435855
• 摩尔折射率: 111.5611 cm^3
• 极化性: 42.150375 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.15
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5