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

• ChemBase编号: 750635
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C(CN(CCC(=O)N(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)CCC(=O)N(C)C)C
• InChI: InChI=1S/C20H32FN3O/c1-16(2)19-15-23(13-10-20(25)22(3)4)11-5-12-24(19)14-17-6-8-18(21)9-7-17/h6-9,16,19H,5,10-15H2,1-4H3
• InChIKey: MUIPPAFMFXSSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2981523
• LogD (pH = 7.4): -0.05164293
• Log P: 2.6238997
• 摩尔折射率: 101.5466 cm^3
• 极化性: 39.288303 Å^3
• 极化表面积: 26.79 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: 2.44
• LOG S: -3.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6