5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 606968
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(C(=O)N(C2CN(CC2)C)C)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(C1CCN(C1)C)C
• InChI: InChI=1S/C22H25N3O4/c1-24-11-10-15(13-24)25(2)22(26)19-12-16(29-23-19)14-28-21-9-8-20(27-3)17-6-4-5-7-18(17)21/h4-9,12,15H,10-11,13-14H2,1-3H3
• InChIKey: AGEQUMIEORRRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-methyl-N-(1-methyl-3-pyrrolidinyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.033950616
• LogD (pH = 7.4): 1.7106403
• Log P: 2.3070889
• 摩尔折射率: 110.4522 cm^3
• 极化性: 43.129856 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 2.58
• LOG S: -3.13
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5