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

• ChemBase编号: 746350
• 分子式: C20H31FN2O2
• 平均质量: 350.4707432
• 单一同位素质量: 350.23695646
• SMILES: N1(C(=O)C(OC)(C)C)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: COC(C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H31FN2O2/c1-15(2)18-14-23(19(24)20(3,4)25-5)12-6-11-22(18)13-16-7-9-17(21)10-8-16/h7-10,15,18H,6,11-14H2,1-5H3
• InChIKey: WABYXEYCNZJWTD-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-methoxy-2-methylpropan-1-one
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-(2-methoxy-2-methylpropanoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.854618
• LogD (pH = 7.4): 2.6188881
• Log P: 3.322797
• 摩尔折射率: 99.0788 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.7
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5