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

• ChemBase编号: 538122
• 分子式: C22H30ClN3O4
• 平均质量: 435.9443
• 单一同位素质量: 435.19248414
• SMILES: c1(C(=O)N(C2CC(NC(C2)(C)C)(C)C)C)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C22H30ClN3O4/c1-21(2)11-15(12-22(3,4)25-21)26(5)20(27)17-10-16(30-24-17)13-29-18-8-7-14(23)9-19(18)28-6/h7-10,15,25H,11-13H2,1-6H3
• InChIKey: OSQAQDRWGKSZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-2-methoxyphenoxymethyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-2-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): -0.23942669
• LogD (pH = 7.4): 0.19747356
• Log P: 2.992872
• 摩尔折射率: 116.4915 cm^3
• 极化性: 44.90238 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: 3.0
• LOG S: -4.87
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5