5-(2-methoxy-4-methylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 834827
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C18H22N2O5/c1-12-5-6-16(17(8-12)22-2)24-11-14-9-15(20-25-14)18(21)19-10-13-4-3-7-23-13/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,19,21)/t13-/m0/s1
• InChIKey: RHXNEIJEAMBRNI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-4-methylphenoxymethyl)-N-[(2S)-oxolan-2-ylmethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxy-4-methylphenoxy)methyl]-N-[(2S)-tetrahydrofuran-2-ylmethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.149665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0591
• LogD (pH = 7.4): 2.0590932
• Log P: 2.0591
• 摩尔折射率: 91.8155 cm^3
• 极化性: 34.786076 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: 0.58
• LOG S: -2.22
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 7