7-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 762693
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(nn(c1c1cc2c(c(=O)n(cn2)C)cc1)CC)c1oc(cc1)C
• Canonical SMILES: CCn1nc(nc1c1ccc2c(c1)ncn(c2=O)C)c1ccc(o1)C
• InChI: InChI=1S/C18H17N5O2/c1-4-23-17(20-16(21-23)15-8-5-11(2)25-15)12-6-7-13-14(9-12)19-10-22(3)18(13)24/h5-10H,4H2,1-3H3
• InChIKey: MYYFWCJBYMIRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-ethyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[2-ethyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-3-methylquinazolin-4-one
• 别名: 7-[1-ethyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4688275
• LogD (pH = 7.4): 2.4706962
• Log P: 2.4707203
• 摩尔折射率: 128.6755 cm^3
• 极化性: 35.542934 Å^3
• 极化表面积: 76.52 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: 0
• Log P: 2.28
• LOG S: -3.59
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 3