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

• ChemBase编号: 773043
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCN2OCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N(C1CCCCC1)C)CCN1CCCO1
• InChI: InChI=1S/C19H30N4O2/c1-22(17-8-3-2-4-9-17)19-16(7-5-11-20-19)15-21-18(24)10-13-23-12-6-14-25-23/h5,7,11,17H,2-4,6,8-10,12-15H2,1H3,(H,21,24)
• InChIKey: FUIOMAUNAQIXKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.133745
• LogD (pH = 7.4): 1.8075536
• Log P: 1.8319714
• 摩尔折射率: 99.5516 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7