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

• ChemBase编号: 780308
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c(noc1c1cnc(N2CCN(CCC2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-24-8-3-9-25(11-10-24)17-7-6-15(13-21-17)19-22-18(23-26-19)14-4-2-5-16(20)12-14/h2,4-7,12-13H,3,8-11H2,1H3
• InChIKey: NZKYWYLTZSUQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-4-methyl-1,4-diazepane
• 别名: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.433788
• LogD (pH = 7.4): 3.227069
• Log P: 4.2599163
• 摩尔折射率: 125.4923 cm^3
• 极化性: 39.946186 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.41
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3