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

• ChemBase编号: 539062
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1(c2c(CNC(=O)C3NC(=O)OC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C1OCC(N1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C17H15N5O3/c23-16(13-9-25-17(24)21-13)19-8-11-4-3-7-18-15(11)22-10-20-12-5-1-2-6-14(12)22/h1-7,10,13H,8-9H2,(H,19,23)(H,21,24)
• InChIKey: YPTMDULBFSTUGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87231624
• LogD (pH = 7.4): 1.0147312
• Log P: 1.0169779
• 摩尔折射率: 98.2393 cm^3
• 极化性: 34.94612 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.15
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4