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

• ChemBase编号: 841399
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: N1(C(CN(C(=O)CN)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O/c1-13(2)16-12-21(17(22)10-19)9-3-8-20(16)11-14-4-6-15(18)7-5-14/h4-7,13,16H,3,8-12,19H2,1-2H3
• InChIKey: DMVYCSKUDMHTQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3071015
• LogD (pH = 7.4): 0.069070615
• Log P: 1.5712585
• 摩尔折射率: 86.7779 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.29
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4