(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)methanamine

• ChemBase编号: 747239
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CC(OCC2)CN)cc1
• Canonical SMILES: NCC1OCCN(C1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c22-13-18-15-26(11-12-27-18)20-10-9-17(14-23-20)21-24-19(25-28-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,14,18H,4,7-8,11-13,15,22H2
• InChIKey: FTKGDZWCNJBWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)methanamine
• 别名: 1-(4-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}morpholin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42983952
• LogD (pH = 7.4): 1.8779324
• Log P: 3.5677168
• 摩尔折射率: 119.6037 cm^3
• 极化性: 41.61762 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 7