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

• ChemBase编号: 428723
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)N(CC)C)Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O2/c1-5-22(4)20(26)14-23-11-10-19(25)24(18(13-23)15(2)3)12-16-6-8-17(21)9-7-16/h6-9,15,18H,5,10-14H2,1-4H3
• InChIKey: YXSSZDCVCWZNAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22552545
• LogD (pH = 7.4): 1.7682154
• Log P: 2.0204961
• 摩尔折射率: 101.1109 cm^3
• 极化性: 38.984745 Å^3
• 极化表面积: 43.86 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: 2.79
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6