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

• ChemBase编号: 749462
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)Cc2cnccc2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O2/c1-2-7-19-14-21(25-28-19)23(27)26(16-17-8-6-13-24-15-17)22-12-5-10-18-9-3-4-11-20(18)22/h3-4,6,8-9,11,13-15,22H,2,5,7,10,12,16H2,1H3
• InChIKey: XFPRVVAFGGBBRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3361135
• LogD (pH = 7.4): 4.407344
• Log P: 4.408353
• 摩尔折射率: 109.5246 cm^3
• 极化性: 41.282677 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.14
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6