N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 520094
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1noc(c1)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C23H26N2O5/c1-15-6-8-18(10-16(15)2)29-14-19-12-20(24-30-19)23(26)25(3)13-17-7-9-21(27-4)22(11-17)28-5/h6-12H,13-14H2,1-5H3
• InChIKey: RKIQTSUCYFQOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-5-[(3,4-dimethylphenoxy)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): 3.9444103
• LogD (pH = 7.4): 3.9444103
• Log P: 3.9444103
• 摩尔折射率: 114.5745 cm^3
• 极化性: 43.120064 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.42
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6