3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 592497
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1sc(nn1)N)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C15H18N6O3S/c1-8-13(22)21(2)10-4-3-9(7-11(10)24-8)18-15(23)17-6-5-12-19-20-14(16)25-12/h3-4,7-8H,5-6H2,1-2H3,(H2,16,20)(H2,17,18,23)
• InChIKey: YGHSGZQRTJMXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.019696238
• LogD (pH = 7.4): -0.019693032
• Log P: -0.01969241
• 摩尔折射率: 95.0152 cm^3
• 极化性: 34.48511 Å^3
• 极化表面积: 122.47 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: 5
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.61
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 4