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

• ChemBase编号: 462637
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22ClN5O/c1-15-18(24-19(27-15)16-4-6-17(21)7-5-16)14-25-10-3-11-26(13-12-25)20-22-8-2-9-23-20/h2,4-9H,3,10-14H2,1H3
• InChIKey: KUJKMSXAFBURDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[2-(4-chlorophenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3739026
• LogD (pH = 7.4): 2.9916203
• Log P: 3.3198574
• 摩尔折射率: 117.8683 cm^3
• 极化性: 41.00527 Å^3
• 极化表面积: 58.29 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: 2.89
• LOG S: -4.34
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4