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

• ChemBase编号: 496825
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCc1cc3c(OC(C3)(C)C)cc1)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H23N3O4/c1-21(2)10-14-8-13(4-7-17(14)28-21)11-22-20(26)23-15-5-6-16-18(9-15)27-12-19(25)24(16)3/h4-9H,10-12H2,1-3H3,(H2,22,23,26)
• InChIKey: SHHDYVCHIDSSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.284155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.050363
• LogD (pH = 7.4): 2.0503623
• Log P: 2.050363
• 摩尔折射率: 105.8198 cm^3
• 极化性: 39.855915 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.72
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3