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

• ChemBase编号: 419503
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N(C2CCOCC2)C)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-23(17-8-10-25-11-9-17)21(24)20-13-19(27-22-20)14-26-18-7-6-15-4-2-3-5-16(15)12-18/h6-7,12-13,17H,2-5,8-11,14H2,1H3
• InChIKey: OGSSZTOJRFMHQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9218771
• LogD (pH = 7.4): 2.9218771
• Log P: 2.9218771
• 摩尔折射率: 102.9108 cm^3
• 极化性: 38.78217 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.22
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5