2,4,7-trimethyl-3-{[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 683396
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)Cc1nc(no1)CN1CCOCC1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)CN1CCOCC1)c(C)ccc2C
• InChI: InChI=1S/C19H24N4O2/c1-12-4-5-13(2)19-18(12)15(14(3)20-19)10-17-21-16(22-25-17)11-23-6-8-24-9-7-23/h4-5,20H,6-11H2,1-3H3
• InChIKey: FNJYGYDHIRZIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,7-trimethyl-3-{[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC传统名: 2,4,7-trimethyl-3-{[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• 别名: 2,4,7-trimethyl-3-{[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.757607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1746473
• LogD (pH = 7.4): 3.1926324
• Log P: 3.1928666
• 摩尔折射率: 99.2832 cm^3
• 极化性: 37.97542 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.04
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4