5-methyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 354581
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)Cc2cnccc2)ncoc1C
• Canonical SMILES: Cc1ocnc1C(=O)N(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O2/c1-15-20(23-14-26-15)21(25)24(13-16-6-5-11-22-12-16)19-10-4-8-17-7-2-3-9-18(17)19/h2-3,5-7,9,11-12,14,19H,4,8,10,13H2,1H3
• InChIKey: VUTBHXKEEDPEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9463685
• LogD (pH = 7.4): 3.0175989
• Log P: 3.018608
• 摩尔折射率: 99.667 cm^3
• 极化性: 37.597992 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.06
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4