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

• ChemBase编号: 465846
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(oc(c1CN1CCN(c2ncccn2)CCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2/c1-14-5-6-17(25-14)18-22-16(15(2)26-18)13-23-9-4-10-24(12-11-23)19-20-7-3-8-21-19/h3,5-8H,4,9-13H2,1-2H3
• InChIKey: NKQWSEXKUQFMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-{[5-methyl-2-(5-methyl-2-furyl)-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): 0.20874402
• LogD (pH = 7.4): 1.7359952
• Log P: 1.9756206
• 摩尔折射率: 110.6041 cm^3
• 极化性: 37.788246 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.39
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4