N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 415540
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)oc2c1cccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H15N5O4/c1-22(10-15-20-17(21-27-15)12-6-4-5-9-19-12)16(24)11-23-13-7-2-3-8-14(13)26-18(23)25/h2-9H,10-11H2,1H3
• InChIKey: CKRXDPWRBKUNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.143034
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4927429
• LogD (pH = 7.4): 1.4927429
• Log P: 1.4927429
• 摩尔折射率: 104.5182 cm^3
• 极化性: 36.042603 Å^3
• 极化表面积: 101.66 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: 1.38
• LOG S: -3.04
• 极化表面积: 107.26 Å^2
• 可自由旋转的化学键: 5