N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 745898
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NCC2CN(C/C(=C/c3ccccc3)/C)CC2)ocnc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(C1)CNC(=O)c1cnco1
• InChI: InChI=1S/C19H23N3O2/c1-15(9-16-5-3-2-4-6-16)12-22-8-7-17(13-22)10-21-19(23)18-11-20-14-24-18/h2-6,9,11,14,17H,7-8,10,12-13H2,1H3,(H,21,23)/b15-9+
• InChIKey: LAIJAYJDDSZZNM-OQLLNIDSSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.487906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4806366
• LogD (pH = 7.4): 0.21264704
• Log P: 1.5715997
• 摩尔折射率: 95.4025 cm^3
• 极化性: 35.944805 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.2
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6