N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 467264
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCSc1nncn1C
• InChI: InChI=1S/C20H23N5O3S/c1-25-13-22-23-20(25)29-9-8-21-19(26)18-11-17(28-24-18)12-27-16-7-6-14-4-2-3-5-15(14)10-16/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,21,26)
• InChIKey: RMHTVBCXNNRHSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7361372
• LogD (pH = 7.4): 2.7362638
• Log P: 2.736272
• 摩尔折射率: 114.1307 cm^3
• 极化性: 41.845997 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.54
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8