1-ethyl-6-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indole

• ChemBase编号: 795491
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(onc1C(C)C)C1N(Cc2cc3n(ccc3cc2)CC)CCC1
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-4-23-11-9-16-8-7-15(12-18(16)23)13-24-10-5-6-17(24)20-21-19(14(2)3)22-25-20/h7-9,11-12,14,17H,4-6,10,13H2,1-3H3
• InChIKey: HTMZAANFDWISAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-ethyl-6-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}indole
• 别名: 1-ethyl-6-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.836639
• LogD (pH = 7.4): 4.345406
• Log P: 4.5698304
• 摩尔折射率: 101.0003 cm^3
• 极化性: 39.294132 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.34
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5