5-(2,6-dimethylphenoxymethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 379644
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C21H29N3O4/c1-15-6-5-7-16(2)20(15)27-14-18-12-19(23-28-18)21(26)22-9-11-24-10-4-3-8-17(24)13-25/h5-7,12,17,25H,3-4,8-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: RIXQKVAIWALZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33331916
• LogD (pH = 7.4): 2.0488088
• Log P: 2.5502794
• 摩尔折射率: 108.2624 cm^3
• 极化性: 40.965237 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.164725

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.98
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8