2-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 406632
• 分子式: C20H25ClN4O5
• 平均质量: 436.8893
• 单一同位素质量: 436.1513476
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C20H25ClN4O5/c1-23(2)19(26)12-24-6-8-25(9-7-24)20(27)17-11-15(30-22-17)13-29-18-5-4-14(28-3)10-16(18)21/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: JCLRHHIMVOYXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[5-(2-chloro-4-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-[4-({5-[(2-chloro-4-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.686421
• LogD (pH = 7.4): 0.9164379
• Log P: 0.9203228
• 摩尔折射率: 111.9714 cm^3
• 极化性: 42.541313 Å^3
• 极化表面积: 88.35 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: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.69
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 6