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

• ChemBase编号: 701792
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)COc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)OCc1onc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C22H21N3O5/c1-14(18-10-11-29-23-18)25(2)22(26)19-12-15(30-24-19)13-28-21-9-8-20(27-3)16-6-4-5-7-17(16)21/h4-12,14H,13H2,1-3H3
• InChIKey: DDBJNGCBEITPOO-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-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(4-methoxynaphthalen-1-yl)oxy]methyl}-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-5-{[(4-methoxy-1-naphthyl)oxy]methyl}-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0794969
• LogD (pH = 7.4): 3.079497
• Log P: 3.079497
• 摩尔折射率: 109.8928 cm^3
• 极化性: 42.39923 Å^3
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6