methyl 2-{4-[(2-fluorophenyl)methyl]-5-oxo-1,4-diazepane-1-carbonyl}benzoate

• ChemBase编号: 651884
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN2O4/c1-28-21(27)17-8-4-3-7-16(17)20(26)23-11-10-19(25)24(13-12-23)14-15-6-2-5-9-18(15)22/h2-9H,10-14H2,1H3
• InChIKey: KOOAAUZYMQJAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(2-fluorophenyl)methyl]-5-oxo-1,4-diazepane-1-carbonyl}benzoate
• IUPAC传统名: methyl 2-{4-[(2-fluorophenyl)methyl]-5-oxo-1,4-diazepane-1-carbonyl}benzoate
• 别名: methyl 2-{[4-(2-fluorobenzyl)-5-oxo-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3257709
• LogD (pH = 7.4): 2.3257709
• Log P: 2.3257709
• 摩尔折射率: 102.2147 cm^3
• 极化性: 38.418583 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.74
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4