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

• ChemBase编号: 531345
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1CN1CCN(c2ccccc2)CCC1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)N1CCCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N5O/c1-2-7-16(8-3-1)24-12-6-11-23(13-14-24)15-18-21-19(22-25-18)17-9-4-5-10-20-17/h1-5,7-10H,6,11-15H2
• InChIKey: FKGPOEOFRYAXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-phenyl-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-phenyl-4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]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): 1.3157563
• LogD (pH = 7.4): 2.9510605
• Log P: 3.2973502
• 摩尔折射率: 108.84 cm^3
• 极化性: 37.41251 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: 2.13
• LOG S: -2.56
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4