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

• ChemBase编号: 776893
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc2oc(=O)cc(c2cc1)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H22N4O2/c1-12(2)22-11-19-20-17(22)10-21(4)9-14-5-6-15-13(3)7-18(23)24-16(15)8-14/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: RWQNBAFWISYMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-2H-chromen-2-one
• IUPAC传统名: 7-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-4-methylchromen-2-one
• 别名: 7-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](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): 1.0664337
• LogD (pH = 7.4): 1.7200546
• Log P: 1.7399279
• 摩尔折射率: 95.548 cm^3
• 极化性: 35.556812 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.75
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5