N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 435739
• 分子式: C19H23N5O5
• 平均质量: 401.41642
• 单一同位素质量: 401.16991886
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCN1CCOC1=O)CCOc1ccccc1
• InChI: InChI=1S/C19H23N5O5/c25-17(6-10-28-16-4-2-1-3-5-16)22-15-12-21-24(13-15)14-18(26)20-7-8-23-9-11-29-19(23)27/h1-5,12-13H,6-11,14H2,(H,20,26)(H,22,25)
• InChIKey: SDPJVXJSMRLLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-[1-(2-oxo-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.019262964
• LogD (pH = 7.4): -0.019263405
• Log P: -0.019245638
• 摩尔折射率: 115.2343 cm^3
• 极化性: 39.512115 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -3.5
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 10