N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxy-2-methylbenzamide

• ChemBase编号: 574529
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(onc(c1)CC)CN1CC(CNC(=O)c2c(c(O)ccc2)C)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(C1)CNC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H25N3O3/c1-3-15-9-16(25-21-15)12-22-8-7-14(11-22)10-20-19(24)17-5-4-6-18(23)13(17)2/h4-6,9,14,23H,3,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: VZCMMKHQUFJBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-({1-[(3-ethyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxy-2-methylbenzamide
• 别名: N-({1-[(3-ethylisoxazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.304316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25292304
• LogD (pH = 7.4): 1.5019146
• Log P: 1.9638283
• 摩尔折射率: 97.775 cm^3
• 极化性: 36.566814 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.57
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6