methyl 5-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-5-oxopentanoate

• ChemBase编号: 733163
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: N1(C(CN(C(=O)CCCC(=O)OC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O4/c1-15(2)18-14-23(19(25)5-4-6-21(27)28-3)12-11-20(26)24(18)13-16-7-9-17(22)10-8-16/h7-10,15,18H,4-6,11-14H2,1-3H3
• InChIKey: KFFDHNPXUJLBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-5-oxopentanoate
• 别名: methyl 5-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1875148
• LogD (pH = 7.4): 2.1875153
• Log P: 2.1875153
• 摩尔折射率: 103.1967 cm^3
• 极化性: 40.11474 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8