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

• ChemBase编号: 486709
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C(CN(CC(=O)N)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O/c1-13(2)16-11-20(12-17(19)22)8-3-9-21(16)10-14-4-6-15(18)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3,(H2,19,22)
• InChIKey: DXGWOPKPUNKQRZ-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}acetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}acetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.242397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2483214
• LogD (pH = 7.4): 0.45223844
• Log P: 1.9395348
• 摩尔折射率: 87.0538 cm^3
• 极化性: 33.76542 Å^3
• 极化表面积: 49.57 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: 1
• Log P: 1.95
• LOG S: -3.11
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5