6,7-dimethyl-4-({[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}methyl)-2H-chromen-2-one

• ChemBase编号: 723035
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nnn[nH]1)c1c(NCc2c3c(oc(=O)c2)cc(c(c3)C)C)cccc1
• Canonical SMILES: O=c1cc(CNc2ccccc2c2nnn[nH]2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C19H17N5O2/c1-11-7-15-13(9-18(25)26-17(15)8-12(11)2)10-20-16-6-4-3-5-14(16)19-21-23-24-22-19/h3-9,20H,10H2,1-2H3,(H,21,22,23,24)
• InChIKey: QAINBSPMKYDYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-4-({[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}methyl)-2H-chromen-2-one
• IUPAC传统名: 6,7-dimethyl-4-({[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino}methyl)chromen-2-one
• 别名: 6,7-dimethyl-4-({[2-(1H-tetrazol-5-yl)phenyl]amino}methyl)-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 4.242802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9516507
• LogD (pH = 7.4): 1.4741085
• Log P: 2.955952
• 摩尔折射率: 113.0404 cm^3
• 极化性: 37.13498 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4