1-[(4-fluorophenyl)methyl]-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 551692
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1c(ncc(CN2CCN(Cc3ccc(F)cc3)CCC2)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-25-15-19-21-11-17(12-22-19)14-24-8-2-7-23(9-10-24)13-16-3-5-18(20)6-4-16/h3-6,11-12H,2,7-10,13-15H2,1H3
• InChIKey: PPGFVIRVONTGMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73421997
• LogD (pH = 7.4): 1.075945
• Log P: 2.0303426
• 摩尔折射率: 98.0873 cm^3
• 极化性: 37.365376 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6