N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 425583
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H23N5O3/c1-28(23-8-4-6-17-5-2-3-7-21(17)23)24(30)22-13-20(32-27-22)14-31-19-11-9-18(10-12-19)29-16-25-15-26-29/h2-3,5,7,9-13,15-16,23H,4,6,8,14H2,1H3
• InChIKey: JLZVAZWVAQYJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.620904
• LogD (pH = 7.4): 3.6210005
• Log P: 3.6210017
• 摩尔折射率: 121.2833 cm^3
• 极化性: 45.45101 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.18
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6