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

• ChemBase编号: 329697
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H28N4O3/c1-16-12-17(2)27(25-16)11-5-10-24-23(28)22-14-21(30-26-22)15-29-20-9-8-18-6-3-4-7-19(18)13-20/h8-9,12-14H,3-7,10-11,15H2,1-2H3,(H,24,28)
• InChIKey: DIJMONZLAXGSJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3544278
• LogD (pH = 7.4): 3.3574421
• Log P: 3.3574872
• 摩尔折射率: 127.1376 cm^3
• 极化性: 43.211174 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: 4.06
• LOG S: -7.34
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8