N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 447237
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCSCc1oc(cc1)CN(C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1ccc2c(c1)n(C)cc2)C
• InChI: InChI=1S/C20H25N3O2S/c1-22(2)13-17-6-7-18(25-17)14-26-11-9-21-20(24)16-5-4-15-8-10-23(3)19(15)12-16/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,21,24)
• InChIKey: HQJFGQIPKXCSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-1-methylindole-6-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.016093785
• LogD (pH = 7.4): 1.7863843
• Log P: 2.5488017
• 摩尔折射率: 108.7691 cm^3
• 极化性: 42.226482 Å^3
• 极化表面积: 50.41 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: 2.74
• LOG S: -4.25
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 8