ethyl 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxylate

• ChemBase编号: 337942
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(CN(C(=O)OCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-4-23-18(22)21-11-5-10-20(17(13-21)14(2)3)12-15-6-8-16(19)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3
• InChIKey: IWJSJRWFKKANCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carboxylate
• 别名: ethyl 4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.919916
• LogD (pH = 7.4): 2.6914499
• Log P: 3.4714875
• 摩尔折射率: 89.7904 cm^3
• 极化性: 34.78013 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5