5-{1-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 447646
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(C(n2nnc(c2)c2cc3c(cc2OC)CCC3)C)onc1C(C)C
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)C(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-11(2)18-20-19(26-22-18)12(3)24-10-16(21-23-24)15-8-13-6-5-7-14(13)9-17(15)25-4/h8-12H,5-7H2,1-4H3
• InChIKey: STRLFAMSPXFVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-{1-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5447598
• LogD (pH = 7.4): 4.54476
• Log P: 4.54476
• 摩尔折射率: 110.3024 cm^3
• 极化性: 38.12216 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.41
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5