5-(2-chloro-4-methoxyphenoxymethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 373988
• 分子式: C18H21ClN2O5
• 平均质量: 380.82274
• 单一同位素质量: 380.11389946
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H21ClN2O5/c1-23-13-2-3-17(15(19)8-13)25-11-14-9-16(21-26-14)18(22)20-10-12-4-6-24-7-5-12/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,20,22)
• InChIKey: CKNPFYGGJKEFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.152921
• LogD (pH = 7.4): 2.1529148
• Log P: 2.1529212
• 摩尔折射率: 96.6179 cm^3
• 极化性: 36.807087 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 2.23
• LOG S: -4.55
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6