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

• ChemBase编号: 789835
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C(CN(CCC1)CCCC(=O)OC)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCCN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H31FN2O2/c1-16(2)19-15-22(11-4-6-20(24)25-3)12-5-13-23(19)14-17-7-9-18(21)10-8-17/h7-10,16,19H,4-6,11-15H2,1-3H3
• InChIKey: COMZCLBRJNOIDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3289994
• LogD (pH = 7.4): 1.1774114
• Log P: 3.4180453
• 摩尔折射率: 99.4551 cm^3
• 极化性: 38.845737 Å^3
• 极化表面积: 32.78 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: 3.58
• LOG S: -3.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8