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

• ChemBase编号: 829078
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CCC1CCCCO1
• InChI: InChI=1S/C21H25N5O4/c1-25(10-9-17-4-2-3-11-28-17)21(27)20-12-19(30-24-20)13-29-18-7-5-16(6-8-18)26-15-22-14-23-26/h5-8,12,14-15,17H,2-4,9-11,13H2,1H3
• InChIKey: NCOHKKMFJBKLNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8307554
• LogD (pH = 7.4): 1.830852
• Log P: 1.8308532
• 摩尔折射率: 112.21 cm^3
• 极化性: 42.19295 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.86
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 8