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

• ChemBase编号: 642144
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(CN(C(=O)COC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-14(2)17-12-21(18(22)13-23-3)10-4-9-20(17)11-15-5-7-16(19)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3
• InChIKey: ABZSMERIWUYXRL-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-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.822084
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2559259
• LogD (pH = 7.4): 1.5169148
• Log P: 2.321267
• 摩尔折射率: 89.8716 cm^3
• 极化性: 34.78013 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: 2.75
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5