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

• ChemBase编号: 506492
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C(CN(C(=O)COCC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O2/c1-4-24-14-19(23)22-11-5-10-21(18(13-22)15(2)3)12-16-6-8-17(20)9-7-16/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: VAGCGABVKXVWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• 别名: 4-(ethoxyacetyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.809427
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10088206
• LogD (pH = 7.4): 1.8737229
• Log P: 2.6780748
• 摩尔折射率: 94.6202 cm^3
• 极化性: 36.61863 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6