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

• ChemBase编号: 735310
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(c2cc(NC(=O)NCC(n3cncc3)C)ccc2OCC1=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCC(n1cncc1)C
• InChI: InChI=1S/C16H19N5O3/c1-11(21-6-5-17-10-21)8-18-16(23)19-12-3-4-14-13(7-12)20(2)15(22)9-24-14/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,23)
• InChIKey: XTQXXTJFVMRPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-1-yl)propyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[2-(imidazol-1-yl)propyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[2-(1H-imidazol-1-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: 13.85573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4584848
• LogD (pH = 7.4): 0.006105383
• Log P: 0.07002285
• 摩尔折射率: 88.7367 cm^3
• 极化性: 33.156372 Å^3
• 极化表面积: 88.49 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: 0.44
• LOG S: -1.98
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4