1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 724860
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(coc1C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N4O/c1-14-18-16(13-21-14)12-20-7-3-6-19(8-9-20)11-15-4-2-5-17-10-15/h2,4-5,10,13H,3,6-9,11-12H2,1H3
• InChIKey: LHLQEZVWRALCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1460037
• LogD (pH = 7.4): -0.36513877
• Log P: 0.4749506
• 摩尔折射率: 82.5998 cm^3
• 极化性: 31.974422 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: -0.39
• LOG S: 0.54
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4