4-methyl-7-({4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}methyl)-2H-chromen-2-one

• ChemBase编号: 438039
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2cc3oc(=O)cc(c3cc2)C)CC1
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCN(CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)19-21-20(22-27-19)24-8-6-23(7-9-24)12-15-4-5-16-14(3)10-18(25)26-17(16)11-15/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: NEUDCYCMRFKIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl}methyl)-2H-chromen-2-one
• IUPAC传统名: 7-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2576666
• LogD (pH = 7.4): 3.4061446
• Log P: 3.4857893
• 摩尔折射率: 105.1261 cm^3
• 极化性: 38.837082 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.44
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 4