1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 826108
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(onc1C)C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C17H24N4O/c1-14-17(15(2)22-19-14)13-21-9-5-8-20(10-11-21)12-16-6-3-4-7-18-16/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: CTRNJWJIHDXYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6172383
• LogD (pH = 7.4): 0.17304742
• Log P: 1.1054714
• 摩尔折射率: 88.6329 cm^3
• 极化性: 33.73988 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: 0.52
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4