methyl 4-(5-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 722163
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1c(noc1CN1CCN(c2ncccn2)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N6O3/c1-28-19(27)16-6-4-15(5-7-16)18-23-17(29-24-18)14-25-10-3-11-26(13-12-25)20-21-8-2-9-22-20/h2,4-9H,3,10-14H2,1H3
• InChIKey: GKXZARRQIBNBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3717722
• LogD (pH = 7.4): 2.7158973
• Log P: 2.8529048
• 摩尔折射率: 120.0045 cm^3
• 极化性: 40.950603 Å^3
• 极化表面积: 97.48 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: 8
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.88
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5