5-ethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 550938
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(noc(c1)CC)C(=O)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-3-17-10-18(21-24-17)19(23)20-11-15-8-9-22(12-15)13-16-7-5-4-6-14(16)2/h4-7,10,15H,3,8-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: QILCMEOIVRMORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.415194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44708264
• LogD (pH = 7.4): 1.0417665
• Log P: 2.8423312
• 摩尔折射率: 95.9999 cm^3
• 极化性: 35.961246 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: 2.04
• LOG S: -3.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6