1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 427399
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1n(cnn1)CC)C)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C17H22N6O3/c1-4-23-10-19-21-15(23)7-8-18-17(25)20-12-5-6-13-14(9-12)26-11(2)16(24)22(13)3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,18,20,25)
• InChIKey: PSPQSYAVWBGHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14866206
• LogD (pH = 7.4): -0.14850275
• Log P: -0.1485002
• 摩尔折射率: 98.3266 cm^3
• 极化性: 35.89829 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5