2-(azepan-1-yl)-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 506323
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(onc1c1ccncc1)C1N(C(=O)CN2CCCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C19H25N5O2/c25-17(14-23-11-3-1-2-4-12-23)24-13-5-6-16(24)19-21-18(22-26-19)15-7-9-20-10-8-15/h7-10,16H,1-6,11-14H2
• InChIKey: AQRLAZUXBMSQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 1-{2-oxo-2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethyl}azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33052415
• LogD (pH = 7.4): 1.4146366
• Log P: 1.9823531
• 摩尔折射率: 109.5275 cm^3
• 极化性: 38.20155 Å^3
• 极化表面积: 75.36 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: 1.6
• LOG S: -3.16
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4