N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 656228
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C24H30N4O3/c1-24(2,3)22(14-28-11-10-25-16-28)26-23(29)21-13-20(31-27-21)15-30-19-9-8-17-6-4-5-7-18(17)12-19/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,26,29)
• InChIKey: CZMRRRDXKGFORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.277248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7945662
• LogD (pH = 7.4): 4.258932
• Log P: 4.326013
• 摩尔折射率: 119.2916 cm^3
• 极化性: 45.21097 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.93
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8