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

• ChemBase编号: 466825
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CCN(Cc2cc3c(OCC3)cc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H23FN2O2/c22-19-4-1-16(2-5-19)15-24-11-10-23(9-7-21(24)25)14-17-3-6-20-18(13-17)8-12-26-20/h1-6,13H,7-12,14-15H2
• InChIKey: MSJBKFMXZKLHAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92675585
• LogD (pH = 7.4): 2.5330687
• Log P: 2.8479154
• 摩尔折射率: 99.6331 cm^3
• 极化性: 38.017654 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4