1-[(4-fluorophenyl)methyl]-4-(3-methoxypyrazin-2-yl)-1,4-diazepane

• ChemBase编号: 836138
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(N2CCN(Cc3ccc(F)cc3)CCC2)c(nccn1)OC
• Canonical SMILES: COc1nccnc1N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-23-17-16(19-7-8-20-17)22-10-2-9-21(11-12-22)13-14-3-5-15(18)6-4-14/h3-8H,2,9-13H2,1H3
• InChIKey: RSWRGHSEWYWHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(3-methoxypyrazin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(3-methoxypyrazin-2-yl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-(3-methoxy-2-pyrazinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30988458
• LogD (pH = 7.4): 2.0029066
• Log P: 2.451443
• 摩尔折射率: 89.0075 cm^3
• 极化性: 33.301174 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.29
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4