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

• ChemBase编号: 514140
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ncccn2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(c(o1)C)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H27N5O3/c1-16-18(25-21(30-16)17-7-4-8-19(28-2)20(17)29-3)15-26-11-6-12-27(14-13-26)22-23-9-5-10-24-22/h4-5,7-10H,6,11-15H2,1-3H3
• InChIKey: HLQZBTIJDFLOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-pyrimidinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5119149
• LogD (pH = 7.4): 2.1028318
• Log P: 2.40047
• 摩尔折射率: 125.9899 cm^3
• 极化性: 44.18272 Å^3
• 极化表面积: 76.75 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: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.21
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 4