1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 677176
• 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)ncc(cn1)OC
• Canonical SMILES: COc1cnc(nc1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c1-23-16-11-19-17(20-12-16)22-8-2-7-21(9-10-22)13-14-3-5-15(18)6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: YYJAKGLRYHHRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-(5-methoxy-2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13667248
• LogD (pH = 7.4): 1.8763039
• Log P: 2.4531484
• 摩尔折射率: 89.3046 cm^3
• 极化性: 33.300316 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: 3.34
• LOG S: -3.35
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4