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

• ChemBase编号: 770665
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(noc1C)CN(Cc1cc2oc(=O)cc(c2cc1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(C)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H21N3O3/c1-11(2)21(10-17-19-13(4)24-20-17)9-14-5-6-15-12(3)7-18(22)23-16(15)8-14/h5-8,11H,9-10H2,1-4H3
• InChIKey: SLTFTRDLMXKBBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.302878
• LogD (pH = 7.4): 2.8994884
• Log P: 2.916151
• 摩尔折射率: 92.7208 cm^3
• 极化性: 34.74114 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.08
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5