4-[(2-fluorophenyl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-5-one

• ChemBase编号: 317957
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: N1(C(=O)CCN(CC1)CCC(c1oc(cc1)C)C)Cc1c(F)cccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(=O)N(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O2/c1-16(20-8-7-17(2)26-20)9-11-23-12-10-21(25)24(14-13-23)15-18-5-3-4-6-19(18)22/h3-8,16H,9-15H2,1-2H3
• InChIKey: WNTHAKOXSDNEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[3-(5-methyl-2-furyl)butyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.86565703
• LogD (pH = 7.4): 2.6021795
• Log P: 3.1678014
• 摩尔折射率: 101.3825 cm^3
• 极化性: 38.549973 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.35
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6