7-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 646438
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: N1(C(=O)C(Oc2c1ccc(n1c(ncc1)c1ncc(cc1)CC)c2)C)C
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C20H20N4O2/c1-4-14-5-7-16(22-12-14)19-21-9-10-24(19)15-6-8-17-18(11-15)26-13(2)20(25)23(17)3/h5-13H,4H2,1-3H3
• InChIKey: DWCYESKYVKXLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-2,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]-2,4-dimethyl-2H-1,4-benzoxazin-3-one
• 别名: 7-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-2,4-dimethyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1004775
• LogD (pH = 7.4): 3.1015334
• Log P: 3.101547
• 摩尔折射率: 118.5982 cm^3
• 极化性: 38.906612 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3