1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 511676
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)ccc1C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-16-5-6-17(2)21(13-16)27-15-19-14-20(23-28-19)22(26)25-11-7-18(8-12-25)24-9-3-4-10-24/h5-6,13-14,18H,3-4,7-12,15H2,1-2H3
• InChIKey: USOIYLYWSGRQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4354872
• LogD (pH = 7.4): 0.78845674
• Log P: 2.9678833
• 摩尔折射率: 110.0276 cm^3
• 极化性: 41.44062 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5