1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 676630
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1noc3c1CCCC3)C)c2)C)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C20H24N4O4/c1-12-19(25)24(3)16-9-8-13(10-18(16)27-12)21-20(26)23(2)11-15-14-6-4-5-7-17(14)28-22-15/h8-10,12H,4-7,11H2,1-3H3,(H,21,26)
• InChIKey: BMZULDOZHNIWNK-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-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-methyl-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.140321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9257985
• LogD (pH = 7.4): 1.9257988
• Log P: 1.9257995
• 摩尔折射率: 104.8141 cm^3
• 极化性: 38.815388 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.0
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3