methyl 3-({4-[2-(3-fluorophenyl)acetyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 455294
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(F)ccc2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O4/c1-29-22(28)18-6-2-5-17(12-18)15-25-11-10-24(9-8-20(25)26)21(27)14-16-4-3-7-19(23)13-16/h2-7,12-13H,8-11,14-15H2,1H3
• InChIKey: ONXKBPCPVOPOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({4-[2-(3-fluorophenyl)acetyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 3-({4-[2-(3-fluorophenyl)acetyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 3-({4-[(3-fluorophenyl)acetyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3059363
• LogD (pH = 7.4): 2.3059363
• Log P: 2.3059363
• 摩尔折射率: 106.2661 cm^3
• 极化性: 40.456272 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.86
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5