5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 639327
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C22H26N4O3/c1-14-8-9-15(2)21(10-14)28-13-16-11-19(25-29-16)22(27)26(3)12-20-17-6-4-5-7-18(17)23-24-20/h8-11H,4-7,12-13H2,1-3H3,(H,23,24)
• InChIKey: AEENWGALWVJGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8616447
• LogD (pH = 7.4): 3.8617551
• Log P: 3.8617566
• 摩尔折射率: 112.327 cm^3
• 极化性: 41.376522 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.22
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6