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

• ChemBase编号: 622391
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(c1nc(n[nH]1)C)C)CCC3
• Canonical SMILES: Cc1n[nH]c(n1)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H19N3O3/c1-9-15(23-10(2)17-19-11(3)20-21-17)8-7-13-12-5-4-6-14(12)18(22)24-16(9)13/h7-8,10H,4-6H2,1-3H3,(H,19,20,21)
• InChIKey: BYASAQGGPHOIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7006135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1918588
• LogD (pH = 7.4): 3.0243754
• Log P: 3.1945367
• 摩尔折射率: 90.4103 cm^3
• 极化性: 33.914623 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: 3.18
• LOG S: -4.29
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 3