1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 532953
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCN(CC1)c1ncccn1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-20-24(19-30-14-7-15-31(17-16-30)26-27-12-6-13-28-26)29-25(32-20)21-8-5-11-23(18-21)33-22-9-3-2-4-10-22/h2-6,8-13,18H,7,14-17,19H2,1H3
• InChIKey: RWEWWVRKLDKYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-4-(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): 2.2791293
• LogD (pH = 7.4): 3.892791
• Log P: 4.2160997
• 摩尔折射率: 139.3043 cm^3
• 极化性: 49.470646 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.22
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6