N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 372971
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H26N4O3/c1-15-11-16(2)26-22(25-15)9-10-24-23(28)21-13-20(30-27-21)14-29-19-8-7-17-5-3-4-6-18(17)12-19/h7-8,11-13H,3-6,9-10,14H2,1-2H3,(H,24,28)
• InChIKey: QJJURLODNASCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4690433
• LogD (pH = 7.4): 3.469788
• Log P: 3.4698043
• 摩尔折射率: 114.2086 cm^3
• 极化性: 42.775578 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.99
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7