N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 684300
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCCc1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N6O3/c1-12(2)18-20-14(22-27-18)11-24(3)16(25)8-4-7-15-21-17(23-26-15)13-6-5-9-19-10-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3
• InChIKey: QIKFUTZBHHEASY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4274035
• LogD (pH = 7.4): 2.4331164
• Log P: 2.4331899
• 摩尔折射率: 109.8604 cm^3
• 极化性: 37.290344 Å^3
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.04
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 8