1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 412255
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)CCN(C(=O)C2Oc3c(C2)cccc3)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCN(C(=O)CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN2O3/c22-17-7-3-1-6-16(17)14-24-12-11-23(10-9-20(24)25)21(26)19-13-15-5-2-4-8-18(15)27-19/h1-8,19H,9-14H2
• InChIKey: ZWJBVZJXZMVCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-2-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-(2-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 摩尔折射率: 98.5359 cm^3
• 极化性: 37.80851 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.679047
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.236868
• LogD (pH = 7.4): 2.236868
• Log P: 2.236868

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.23