N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 457814
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-22(2,15-25(3)4)14-23-21(26)20-12-19(28-24-20)13-27-18-10-9-16-7-5-6-8-17(16)11-18/h9-12H,5-8,13-15H2,1-4H3,(H,23,26)
• InChIKey: PZHWDEVSDOJTRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.49
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.39

JChem

• 摩尔折射率: 111.1824 cm^3
• 极化性: 42.162506 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.174132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45634523
• LogD (pH = 7.4): 1.873928
• Log P: 3.7872944