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

• ChemBase编号: 610927
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(CN(C(=O)CN2CCOCC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CN1CCOCC1
• InChI: InChI=1S/C21H32FN3O2/c1-17(2)20-15-25(21(26)16-23-10-12-27-13-11-23)9-3-8-24(20)14-18-4-6-19(22)7-5-18/h4-7,17,20H,3,8-16H2,1-2H3
• InChIKey: ALDIBLJGGUIALR-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-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(morpholin-4-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-(4-morpholinylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.69474757
• LogD (pH = 7.4): 1.2834923
• Log P: 2.1683865
• 摩尔折射率: 105.9217 cm^3
• 极化性: 41.100517 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5