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

• ChemBase编号: 775082
• 分子式: C18H28FN3O
• 平均质量: 321.4328232
• 单一同位素质量: 321.22164075
• SMILES: N1(C(CN(CC(=O)NC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H28FN3O/c1-14(2)17-12-21(13-18(23)20-3)9-4-10-22(17)11-15-5-7-16(19)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,20,23)
• InChIKey: NPLGXVBPUDKNHI-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}-N-methylacetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-N-methylacetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.840158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.067024
• LogD (pH = 7.4): 0.6359158
• Log P: 2.1632109
• 摩尔折射率: 91.9505 cm^3
• 极化性: 35.60582 Å^3
• 极化表面积: 35.58 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: 2.65
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5