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

• ChemBase编号: 545914
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(c(c(c(c1C)NC(=O)NCc1nc(cs1)CC)C)C)OCC(=O)N2
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1c(C)c(C)c2c(c1C)NC(=O)CO2
• InChI: InChI=1S/C18H22N4O3S/c1-5-12-8-26-14(20-12)6-19-18(24)22-15-9(2)10(3)17-16(11(15)4)21-13(23)7-25-17/h8H,5-7H2,1-4H3,(H,21,23)(H2,19,22,24)
• InChIKey: ZRAMZBZJAHFYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)urea
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-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: 11.759353
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7109323
• LogD (pH = 7.4): 2.7110379
• Log P: 2.7110574
• 摩尔折射率: 102.7515 cm^3
• 极化性: 37.50411 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4