1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 474630
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(noc1c1cnc(N2CCN(Cc3ncccc3)CCC2)cc1)C1CC1
• Canonical SMILES: c1ccc(nc1)CN1CCCN(CC1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C21H24N6O/c1-2-9-22-18(4-1)15-26-10-3-11-27(13-12-26)19-8-7-17(14-23-19)21-24-20(25-28-21)16-5-6-16/h1-2,4,7-9,14,16H,3,5-6,10-13,15H2
• InChIKey: SVJVZCKPOKNKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4386326
• LogD (pH = 7.4): 2.9763937
• Log P: 3.21877
• 摩尔折射率: 119.2335 cm^3
• 极化性: 41.212986 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.9
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5