N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide

• ChemBase编号: 389297
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)COC1=O
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C18H21N5O3/c1-23(10-7-14-6-2-3-8-19-14)16-13(5-4-9-20-16)11-21-17(24)15-12-26-18(25)22-15/h2-6,8-9,15H,7,10-12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: IHWXRRKSNJDCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-oxo-1,3-oxazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.716407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18248291
• LogD (pH = 7.4): 0.7519827
• Log P: 0.7824144
• 摩尔折射率: 95.3967 cm^3
• 极化性: 36.338367 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -1.88
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7