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

• ChemBase编号: 582046
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)CC1CC1
• InChI: InChI=1S/C20H23N5O3/c1-2-9-24(11-15-3-4-15)20(26)19-10-18(28-23-19)12-27-17-7-5-16(6-8-17)25-14-21-13-22-25/h5-8,10,13-15H,2-4,9,11-12H2,1H3
• InChIKey: XWHCYGYOUJVHJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-propyl-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): 2.5675457
• LogD (pH = 7.4): 2.5676422
• Log P: 2.5676434
• 摩尔折射率: 105.7035 cm^3
• 极化性: 39.63922 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.99
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7