5-(2-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 692057
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H21N3O4/c1-14(16-8-6-7-11-21-16)23(2)20(24)17-12-15(27-22-17)13-26-19-10-5-4-9-18(19)25-3/h4-12,14H,13H2,1-3H3
• InChIKey: NCMQJFUFXKWDLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-(1-pyridin-2-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4932797
• LogD (pH = 7.4): 2.5076163
• Log P: 2.5078025
• 摩尔折射率: 99.8437 cm^3
• 极化性: 38.023663 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.16
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7