3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 548891
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CN(C(=O)CCc1c(onc1C)C)C)c1ccncc1
• Canonical SMILES: CN(C(=O)CCc1c(C)noc1C)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O3/c1-11-14(12(2)24-20-11)4-5-16(23)22(3)10-15-19-17(21-25-15)13-6-8-18-9-7-13/h6-9H,4-5,10H2,1-3H3
• InChIKey: QTYCCTFUPGYDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3728662
• LogD (pH = 7.4): 1.3734615
• Log P: 1.373469
• 摩尔折射率: 102.5753 cm^3
• 极化性: 34.389225 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6