5-cyclopropyl-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 325792
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccncc2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H15N5O3/c1-21(16(22)13-14(10-2-3-10)23-9-18-13)8-12-19-15(20-24-12)11-4-6-17-7-5-11/h4-7,9-10H,2-3,8H2,1H3
• InChIKey: YBZVGKJHVCDKBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9733242
• LogD (pH = 7.4): 0.9738663
• Log P: 0.9738732
• 摩尔折射率: 95.4202 cm^3
• 极化性: 31.72085 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.16
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5