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

• ChemBase编号: 329033
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-21-18(23-22-12)10-20-19(25)17-9-16(27-24-17)11-26-15-7-6-13-4-2-3-5-14(13)8-15/h6-9H,2-5,10-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: YJIIEKCPAZMVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.044604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.679962
• LogD (pH = 7.4): 2.6709569
• Log P: 2.680418
• 摩尔折射率: 100.9641 cm^3
• 极化性: 36.92838 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.08
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6