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

• ChemBase编号: 500294
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1oc(cc1)C)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H21N3O4/c1-11-4-6-14(24-11)8-9-19-18(23)20-13-5-7-15-16(10-13)25-12(2)17(22)21(15)3/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,23)
• InChIKey: QCYUKMRUAAGFTQ-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-(5-methylfuran-2-yl)ethyl]urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[2-(5-methylfuran-2-yl)ethyl]urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[2-(5-methyl-2-furyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.310804
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3595259
• LogD (pH = 7.4): 1.3595254
• Log P: 1.3595259
• 摩尔折射率: 93.8899 cm^3
• 极化性: 34.96253 Å^3
• 极化表面积: 83.81 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: 2.78
• LOG S: -4.08
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4