6-chloro-3,4-dimethyl-7-[1-(3-methyl-1H-1,2,4-triazol-5-yl)ethoxy]-2H-chromen-2-one

• ChemBase编号: 778297
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: n1c([nH]nc1C)C(Oc1cc2c(c(c(c(=O)o2)C)C)cc1Cl)C
• Canonical SMILES: Cc1n[nH]c(n1)C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C
• InChI: InChI=1S/C16H16ClN3O3/c1-7-8(2)16(21)23-13-6-14(12(17)5-11(7)13)22-9(3)15-18-10(4)19-20-15/h5-6,9H,1-4H3,(H,18,19,20)
• InChIKey: NFXHQXXBSBCKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3,4-dimethyl-7-[1-(3-methyl-1H-1,2,4-triazol-5-yl)ethoxy]-2H-chromen-2-one
• IUPAC传统名: 6-chloro-3,4-dimethyl-7-[1-(5-methyl-2H-1,2,4-triazol-3-yl)ethoxy]chromen-2-one
• 别名: 6-chloro-3,4-dimethyl-7-[1-(3-methyl-1H-1,2,4-triazol-5-yl)ethoxy]-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 7.7005653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3064349
• LogD (pH = 7.4): 3.1389365
• Log P: 3.309113
• 摩尔折射率: 87.3751 cm^3
• 极化性: 32.962498 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3