1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 472100
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: C1(=O)c2c(CO1)ccc(NC(=O)NCC1(c3cc(F)ccc3)CCOCC1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O4/c22-16-3-1-2-15(10-16)21(6-8-27-9-7-21)13-23-20(26)24-17-5-4-14-12-28-19(25)18(14)11-17/h1-5,10-11H,6-9,12-13H2,(H2,23,24,26)
• InChIKey: AGTVTCINQOLZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.125819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7320845
• LogD (pH = 7.4): 2.7320838
• Log P: 2.7320845
• 摩尔折射率: 103.0773 cm^3
• 极化性: 38.50397 Å^3
• 极化表面积: 76.66 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: 2.46
• LOG S: -4.1
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4