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

• ChemBase编号: 622152
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(CN(CC(=O)N2CCOCC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C21H32FN3O2/c1-17(2)20-15-23(16-21(26)24-10-12-27-13-11-24)8-3-9-25(20)14-18-4-6-19(22)7-5-18/h4-7,17,20H,3,8-16H2,1-2H3
• InChIKey: WDOJOVWOTXFPSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0848227
• LogD (pH = 7.4): 0.6178757
• 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: 2.86
• LOG S: -4.39
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5