3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 587453
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(c2cc(NC(=O)NCCCc3nc(sc3)N)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H19N5O3S/c1-21-12-7-10(4-5-13(12)24-8-14(21)22)20-16(23)18-6-2-3-11-9-25-15(17)19-11/h4-5,7,9H,2-3,6,8H2,1H3,(H2,17,19)(H2,18,20,23)
• InChIKey: ZTSIDIMNAOLOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.868355
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.52997816
• LogD (pH = 7.4): 0.5914105
• Log P: 0.59225667
• 摩尔折射率: 95.3043 cm^3
• 极化性: 35.295246 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.69
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5