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

• ChemBase编号: 332157
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H25N3O3/c1-16-5-4-8-19(25-16)11-12-24-23(27)22-14-21(29-26-22)15-28-20-10-9-17-6-2-3-7-18(17)13-20/h4-5,8-10,13-14H,2-3,6-7,11-12,15H2,1H3,(H,24,27)
• InChIKey: KAGAOSUPNKYIAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5047495
• LogD (pH = 7.4): 3.690675
• Log P: 3.6936705
• 摩尔折射率: 110.763 cm^3
• 极化性: 41.89075 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.84
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7