N-[4-({[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 408859
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H25N3O/c1-13-9-18(21-20(10-13)14(2)15(3)23-21)12-22-11-17-5-7-19(8-6-17)24-16(4)25/h5-10,22-23H,11-12H2,1-4H3,(H,24,25)
• InChIKey: UPVRVJQGTYWMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.354816
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.72442776
• LogD (pH = 7.4): 2.0895092
• Log P: 3.8189442
• 摩尔折射率: 105.1002 cm^3
• 极化性: 40.564972 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.12
• LOG S: -5.15
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5