N-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 403353
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C22H23N3O5/c1-14(26)23-17-7-8-25(11-17)22(27)20-12-30-21(24-20)13-29-19-6-4-15-3-5-18(28-2)9-16(15)10-19/h3-6,9-10,12,17H,7-8,11,13H2,1-2H3,(H,23,26)
• InChIKey: ICJXRBNPZOHMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.436088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0408183
• LogD (pH = 7.4): 1.0408183
• Log P: 1.0408185
• 摩尔折射率: 108.5436 cm^3
• 极化性: 42.818707 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: -0.38
• LOG S: -3.17
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6