4-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 637451
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN1C(=O)COc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N4O3/c1-3-23-10-8-22-21(23)16-5-4-9-24(12-16)19(26)13-25-17-11-15(2)6-7-18(17)28-14-20(25)27/h6-8,10-11,16H,3-5,9,12-14H2,1-2H3
• InChIKey: WGRZQSSAIRJYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2H-1,4-benzoxazin-3-one
• 别名: 4-{2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.271229
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59236175
• LogD (pH = 7.4): 1.232131
• Log P: 1.2611825
• 摩尔折射率: 105.3654 cm^3
• 极化性: 40.318634 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4