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

• ChemBase编号: 836384
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)ccc1C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H29N3O3S/c1-16-3-4-17(2)21(13-16)27-15-19-14-20(23-28-19)22(26)25-7-5-18(6-8-25)24-9-11-29-12-10-24/h3-4,13-14,18H,5-12,15H2,1-2H3
• InChIKey: VXCLMRIYXHHNPC-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}thiomorpholine
• IUPAC传统名: 4-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}thiomorpholine
• 别名: 4-[1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]thiomorpholine

理论计算性质

JChem

• Log P: 2.9232447
• 摩尔折射率: 117.8467 cm^3
• 极化性: 44.50592 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07440879
• LogD (pH = 7.4): 1.830788

Provided by Chembridge

• Log P: 2.47
• LOG S: -4.51
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0