5-methoxy-3-methyl-2-(thiomorpholine-4-carbonyl)-1H-indole

• ChemBase编号: 828225
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCSCC1
• InChI: InChI=1S/C15H18N2O2S/c1-10-12-9-11(19-2)3-4-13(12)16-14(10)15(18)17-5-7-20-8-6-17/h3-4,9,16H,5-8H2,1-2H3
• InChIKey: BBAMUWVLCAPIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-(thiomorpholine-4-carbonyl)-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-(thiomorpholine-4-carbonyl)-1H-indole
• 别名: 5-methoxy-3-methyl-2-(4-thiomorpholinylcarbonyl)-1H-indole

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 1

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.00691
• LogD (pH = 7.4): 2.00691
• Log P: 2.0069103
• 摩尔折射率: 82.7583 cm^3
• 极化性: 32.349712 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.791391
• 质子受体: 2