5-(3-methoxyphenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 330512
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(C(=O)N(C2CC(NC(C2)(C)C)(C)C)C)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C22H31N3O4/c1-21(2)12-15(13-22(3,4)24-21)25(5)20(26)19-11-18(29-23-19)14-28-17-9-7-8-16(10-17)27-6/h7-11,15,24H,12-14H2,1-6H3
• InChIKey: UINRYYAESLVGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84347135
• LogD (pH = 7.4): -0.40657112
• Log P: 2.3888273
• 摩尔折射率: 111.6867 cm^3
• 极化性: 43.00657 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.06
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5