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

• ChemBase编号: 317689
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cn1cncn1
• InChI: InChI=1S/C20H23N5O3/c1-14(10-25-13-21-12-22-25)23-20(26)19-9-18(28-24-19)11-27-17-7-6-15-4-2-3-5-16(15)8-17/h6-9,12-14H,2-5,10-11H2,1H3,(H,23,26)
• InChIKey: ZEGRFAZICJZMBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.285813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6964133
• LogD (pH = 7.4): 2.6966434
• Log P: 2.6966515
• 摩尔折射率: 116.1239 cm^3
• 极化性: 38.838173 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.98
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7