N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 782933
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)CCN2OCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCCCCCC1)CCN1CCCO1
• InChI: InChI=1S/C19H30N4O2/c24-18(9-14-23-13-7-15-25-23)21-16-17-8-6-10-20-19(17)22-11-4-2-1-3-5-12-22/h6,8,10H,1-5,7,9,11-16H2,(H,21,24)
• InChIKey: ANPKPKYTOHIRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.596418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0740128
• LogD (pH = 7.4): 1.7477894
• Log P: 1.7722043
• 摩尔折射率: 99.8814 cm^3
• 极化性: 38.317825 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.69
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6