6-methoxy-1-methyl-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)-1H-indole-2-carboxamide

• ChemBase编号: 527726
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCSCc1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCSCc1ccccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-16-7-4-5-8-18(16)15-27-12-6-11-23-22(25)21-13-17-9-10-19(26-3)14-20(17)24(21)2/h4-5,7-10,13-14H,6,11-12,15H2,1-3H3,(H,23,25)
• InChIKey: HCPXSQALGOQYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-methyl-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-1-methyl-N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)indole-2-carboxamide
• 别名: 6-methoxy-1-methyl-N-{3-[(2-methylbenzyl)thio]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.942308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.274683
• LogD (pH = 7.4): 4.274683
• Log P: 4.274683
• 摩尔折射率: 113.8973 cm^3
• 极化性: 44.46137 Å^3
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.39
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 8