2-(3-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 666235
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1(cc(c2c1cccc2)CN(Cc1cscc1)C(CO)CC)CC(=O)N
• Canonical SMILES: CCC(N(Cc1cn(c2c1cccc2)CC(=O)N)Cc1cscc1)CO
• InChI: InChI=1S/C20H25N3O2S/c1-2-17(13-24)22(9-15-7-8-26-14-15)10-16-11-23(12-20(21)25)19-6-4-3-5-18(16)19/h3-8,11,14,17,24H,2,9-10,12-13H2,1H3,(H2,21,25)
• InChIKey: LDEFQKQGXFLEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.039772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56550986
• LogD (pH = 7.4): 1.0014417
• Log P: 2.662032
• 摩尔折射率: 105.4442 cm^3
• 极化性: 41.855396 Å^3
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 9