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

• ChemBase编号: 320873
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: C(=O)(c1c(cco1)C)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)C(=O)c1occc1C
• InChI: InChI=1S/C18H19FN2O3/c1-13-7-11-24-17(13)18(23)20-8-6-16(22)21(10-9-20)12-14-4-2-3-5-15(14)19/h2-5,7,11H,6,8-10,12H2,1H3
• InChIKey: JYGYCWRCHCUWKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-(3-methyl-2-furoyl)-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): 1.8959619
• LogD (pH = 7.4): 1.895962
• Log P: 1.895962
• 摩尔折射率: 87.6215 cm^3
• 极化性: 32.64359 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.92
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3