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

• ChemBase编号: 556539
• 分子式: C19H21N5O5
• 平均质量: 399.40054
• 单一同位素质量: 399.1542688
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)CC1OCCOC1
• InChI: InChI=1S/C19H21N5O5/c1-23(9-17-10-26-6-7-27-17)19(25)18-8-16(29-22-18)11-28-15-4-2-14(3-5-15)24-13-20-12-21-24/h2-5,8,12-13,17H,6-7,9-11H2,1H3
• InChIKey: YHWUYDFCLDMXAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 9
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.02
• 极化表面积: 104.74 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7019291
• LogD (pH = 7.4): 0.7020257
• Log P: 0.7020269
• 摩尔折射率: 104.2771 cm^3
• 极化性: 39.25892 Å^3
• 极化表面积: 104.74 Å^2
• 可自由旋转的化学键: 7