4-chloro-2-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 788526
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: n1c(noc1CN(C(=O)c1c(cc(cc1)Cl)OC)C)c1ccncc1
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H15ClN4O3/c1-22(17(23)13-4-3-12(18)9-14(13)24-2)10-15-20-16(21-25-15)11-5-7-19-8-6-11/h3-9H,10H2,1-2H3
• InChIKey: RFNWWSSTNVCZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-chloro-2-methoxy-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 4-chloro-2-methoxy-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.423837
• LogD (pH = 7.4): 2.424379
• Log P: 2.424386
• 摩尔折射率: 104.0077 cm^3
• 极化性: 35.379288 Å^3
• 极化表面积: 81.35 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: 2.65
• LOG S: -4.08
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5