3-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(2-fluorophenyl)methyl]-1-propylurea

• ChemBase编号: 509682
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1c(F)cccc1)CCC)c2)C)C
• Canonical SMILES: CCCN(C(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-4-11-25(13-15-7-5-6-8-17(15)22)21(27)23-16-9-10-18-19(12-16)28-14(2)20(26)24(18)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,27)
• InChIKey: VUJDRCAOTQEABW-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-7-yl)-1-[(2-fluorophenyl)methyl]-1-propylurea
• IUPAC传统名: 3-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-1-[(2-fluorophenyl)methyl]-1-propylurea
• 别名: N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(2-fluorobenzyl)-N-propylurea

理论计算性质

JChem

• Acid pKa: 13.126944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2854667
• LogD (pH = 7.4): 3.285466
• Log P: 3.2854667
• 摩尔折射率: 105.8696 cm^3
• 极化性: 39.653885 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5