N-(2-methyl-1H-1,3-benzodiazol-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 862820
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)Nc1cc2[nH]c(nc2cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Nc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H21N5O3/c1-11-18-14-3-2-12(10-15(14)19-11)20-16(23)21-6-4-13(5-7-21)22-8-9-25-17(22)24/h2-3,10,13H,4-9H2,1H3,(H,18,19)(H,20,23)
• InChIKey: QDZZXFHCEFQSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1H-1,3-benzodiazol-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-3H-1,3-benzodiazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(2-methyl-1H-benzimidazol-6-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.342812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36706406
• LogD (pH = 7.4): 0.40031058
• Log P: 0.43555236
• 摩尔折射率: 92.1192 cm^3
• 极化性: 35.775322 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2