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

• ChemBase编号: 851286
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCCN1CCOCC1)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-13-17(23)21(2)15-12-14(4-5-16(15)26-13)20-18(24)19-6-3-7-22-8-10-25-11-9-22/h4-5,12-13H,3,6-11H2,1-2H3,(H2,19,20,24)
• InChIKey: TXXRHFYNFPWVEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3017229
• LogD (pH = 7.4): 0.0391737
• Log P: 0.17538896
• 摩尔折射率: 98.8303 cm^3
• 极化性: 37.43531 Å^3
• 极化表面积: 83.14 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: 0.68
• LOG S: -2.42
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5