methyl 3-{[4-(3-fluorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 626237
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: N1(C(=O)CCN(C(=O)c2cc(F)ccc2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O4/c1-28-21(27)17-6-2-4-15(12-17)14-24-11-10-23(9-8-19(24)25)20(26)16-5-3-7-18(22)13-16/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: SHCSIBPADURQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(3-fluorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(3-fluorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-{[4-(3-fluorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

理论计算性质

JChem

• 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: 38.415756 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.53
• LOG S: -2.96
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4