5-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethoxy]-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase编号: 792470
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c([nH]nc1C1CC1)C(Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)C
• Canonical SMILES: Cc1cc(OC(c2[nH]nc(n2)C2CC2)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H21N3O3/c1-9-7-14(16-10(2)11(3)19(23)25-15(16)8-9)24-12(4)17-20-18(22-21-17)13-5-6-13/h7-8,12-13H,5-6H2,1-4H3,(H,20,21,22)
• InChIKey: GGSSJTOPAFEKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethoxy]-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC传统名: 5-[1-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethoxy]-3,4,7-trimethylchromen-2-one
• 别名: 5-[1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethoxy]-3,4,7-trimethyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 8.723132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9596584
• LogD (pH = 7.4): 3.9403467
• Log P: 3.9599288
• 摩尔折射率: 95.0107 cm^3
• 极化性: 35.751225 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4