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

• ChemBase编号: 606255
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: [nH]1c(c(c2c1c(F)ccc2)Cc1nc(no1)CN1CCOCC1)C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)CN1CCOCC1)cccc2F
• InChI: InChI=1S/C17H19FN4O2/c1-11-13(12-3-2-4-14(18)17(12)19-11)9-16-20-15(21-24-16)10-22-5-7-23-8-6-22/h2-4,19H,5-10H2,1H3
• InChIKey: XTLXZACAWMGDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3221645
• LogD (pH = 7.4): 2.3399913
• Log P: 2.3402236
• 摩尔折射率: 89.4172 cm^3
• 极化性: 34.127644 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: 1.91
• LOG S: -2.23
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4