1-{2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}-2,3-dihydro-1H-indole

• ChemBase编号: 752596
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2n(ccn2)CCN2c3c(CC2)cccc3)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1CCN1CCc2c1cccc2
• InChI: InChI=1S/C18H20N4O/c1-2-15-13-17(23-20-15)18-19-8-10-22(18)12-11-21-9-7-14-5-3-4-6-16(14)21/h3-6,8,10,13H,2,7,9,11-12H2,1H3
• InChIKey: GCOBIRMUFBWQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}-2,3-dihydro-1H-indole
• IUPAC传统名: 1-{2-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]ethyl}-2,3-dihydroindole
• 别名: 1-{2-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]ethyl}indoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.120793
• LogD (pH = 7.4): 3.1686826
• Log P: 3.169328
• 摩尔折射率: 101.3762 cm^3
• 极化性: 34.22543 Å^3
• 极化表面积: 47.09 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.25
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5