N-{1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 615243
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C19H23N3O5/c1-12-4-5-17(18(8-12)25-3)26-11-15-9-16(21-27-15)19(24)22-7-6-14(10-22)20-13(2)23/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,20,23)
• InChIKey: DRXWXAIHAOXPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-({5-[(2-methoxy-4-methylphenoxy)methyl]isoxazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.462215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83425164
• LogD (pH = 7.4): 0.8342517
• Log P: 0.8342517
• 摩尔折射率: 98.4177 cm^3
• 极化性: 37.16261 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.36
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6