N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 852848
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c1-21-17-7-6-15(23-2)11-14(17)12-18(21)19(22)20-8-4-10-25-13-16-5-3-9-24-16/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H,20,22)
• InChIKey: MRFCEYQLDGMSFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.990764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6656008
• LogD (pH = 7.4): 2.6656008
• Log P: 2.6656008
• 摩尔折射率: 101.401 cm^3
• 极化性: 39.531326 Å^3
• 极化表面积: 56.4 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 8