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

• ChemBase编号: 826775
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: n1(c(c(c2c1cccc2)CNCC(c1sccc1)OC)C)CC(=O)N
• Canonical SMILES: COC(c1cccs1)CNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C19H23N3O2S/c1-13-15(10-21-11-17(24-2)18-8-5-9-25-18)14-6-3-4-7-16(14)22(13)12-19(20)23/h3-9,17,21H,10-12H2,1-2H3,(H2,20,23)
• InChIKey: ULWMEFGCDGRYID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-methoxy-2-(thiophen-2-yl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[2-methoxy-2-(thiophen-2-yl)ethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-[3-({[2-methoxy-2-(2-thienyl)ethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.039446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75053036
• LogD (pH = 7.4): 0.5333857
• Log P: 2.3747807
• 摩尔折射率: 100.5619 cm^3
• 极化性: 40.007595 Å^3
• 极化表面积: 69.28 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: 2
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 69.28 Å^2
• 可自由旋转的化学键: 8