5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-1-(propan-2-yl)-2,3-dihydro-1H-indole

• ChemBase编号: 776798
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(ncc1)c1cc2c(N(CC2)C(C)C)cc1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc2c(c1)CCN2C(C)C
• InChI: InChI=1S/C19H23N5O/c1-4-18-21-17(22-25-18)12-23-10-8-20-19(23)15-5-6-16-14(11-15)7-9-24(16)13(2)3/h5-6,8,10-11,13H,4,7,9,12H2,1-3H3
• InChIKey: ZBQGUTKKDLEOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-1-(propan-2-yl)-2,3-dihydro-1H-indole
• IUPAC传统名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}-1-isopropyl-2,3-dihydroindole
• 别名: 5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-1-isopropylindoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2975402
• LogD (pH = 7.4): 3.946336
• Log P: 3.9724066
• 摩尔折射率: 109.7237 cm^3
• 极化性: 37.00511 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5