3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 546224
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1cc2c(N(C(=O)CO2)C)cc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C18H22N4O3S/c1-5-13(17-19-10(2)11(3)26-17)21-18(24)20-12-6-7-14-15(8-12)25-9-16(23)22(14)4/h6-8,13H,5,9H2,1-4H3,(H2,20,21,24)
• InChIKey: GVCCWEGJKYJBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.248654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0709598
• LogD (pH = 7.4): 2.0714638
• Log P: 2.071471
• 摩尔折射率: 100.1911 cm^3
• 极化性: 37.646404 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 3.3
• LOG S: -4.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4