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

• ChemBase编号: 604299
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCCC(=O)OC)CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-24-18(23)5-2-4-17(22)21-11-3-10-20(12-13-21)14-15-6-8-16(19)9-7-15/h6-9H,2-5,10-14H2,1H3
• InChIKey: SCJAWOMMRRELIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-5-oxopentanoate
• 别名: methyl 5-[4-(4-fluorobenzyl)-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): -0.25437766
• LogD (pH = 7.4): 1.3228611
• Log P: 1.6066437
• 摩尔折射率: 90.2672 cm^3
• 极化性: 34.88052 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7