3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 566534
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12c(c(c(c(c1C)NC(=O)NCCCn1c(ncc1)CC)C)C)OCC(=O)N2
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1c(C)c(C)c2c(c1C)NC(=O)CO2
• InChI: InChI=1S/C20H27N5O3/c1-5-15-21-8-10-25(15)9-6-7-22-20(27)24-17-12(2)13(3)19-18(14(17)4)23-16(26)11-28-19/h8,10H,5-7,9,11H2,1-4H3,(H,23,26)(H2,22,24,27)
• InChIKey: BQVUAQOFUHNLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[3-(2-ethylimidazol-1-yl)propyl]-1-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 11.75957
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2187335
• LogD (pH = 7.4): 2.0151632
• Log P: 2.2132063
• 摩尔折射率: 110.2586 cm^3
• 极化性: 40.19416 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.5
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6