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

• ChemBase编号: 749063
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(coc1C)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1coc(n1)C
• InChI: InChI=1S/C16H22N4O/c1-13-10-16(4-5-17-13)20-7-3-6-19(8-9-20)11-15-12-21-14(2)18-15/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: FSRCPRBAQDHKSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3752184
• LogD (pH = 7.4): -0.6920071
• Log P: 0.7729679
• 摩尔折射率: 83.0772 cm^3
• 极化性: 31.510695 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.14
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3