6-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 509224
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)N(Cc1[nH]nc(n1)CCc1ccccc1)C(=O)CO2
• InChI: InChI=1S/C20H20N4O2/c1-14-7-9-17-16(11-14)24(20(25)13-26-17)12-19-21-18(22-23-19)10-8-15-5-3-2-4-6-15/h2-7,9,11H,8,10,12-13H2,1H3,(H,21,22,23)
• InChIKey: ZEMGOOBMYNCMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-methyl-4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-2H-1,4-benzoxazin-3-one
• 别名: 6-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 8.312228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4579418
• LogD (pH = 7.4): 3.4099836
• Log P: 3.4586384
• 摩尔折射率: 99.7306 cm^3
• 极化性: 37.40081 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5