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

• ChemBase编号: 484491
• 分子式: C20H31FN2O3
• 平均质量: 366.4701432
• 单一同位素质量: 366.23187108
• SMILES: N1(C(CN(C(=O)COCCOC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COCCOCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H31FN2O3/c1-16(2)19-14-23(20(24)15-26-12-11-25-3)10-4-9-22(19)13-17-5-7-18(21)8-6-17/h5-8,16,19H,4,9-15H2,1-3H3
• InChIKey: CGWPWHIFNWWUKZ-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-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(2-methoxyethoxy)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.804895
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30290142
• LogD (pH = 7.4): 1.4699394
• Log P: 2.2742913
• 摩尔折射率: 100.9151 cm^3
• 极化性: 39.165302 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8