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

• ChemBase编号: 622283
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C(CN(C(=O)COC(C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(OCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H31FN2O2/c1-15(2)19-13-23(20(24)14-25-16(3)4)11-5-10-22(19)12-17-6-8-18(21)9-7-17/h6-9,15-16,19H,5,10-14H2,1-4H3
• InChIKey: SXQWKGBDAHRGTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.796736
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51745707
• LogD (pH = 7.4): 2.290298
• Log P: 3.0946498
• 摩尔折射率: 99.039 cm^3
• 极化性: 38.45785 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: 3.63
• LOG S: -4.86
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6