N,N-dimethyl-3-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]methyl}benzamide

• ChemBase编号: 471426
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C23H27N3O2/c1-14-9-10-15(2)22-21(14)19(16(3)25-22)12-20(27)24-13-17-7-6-8-18(11-17)23(28)26(4)5/h6-11,25H,12-13H2,1-5H3,(H,24,27)
• InChIKey: YSKMXCDMVDVYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.647347
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.375359
• LogD (pH = 7.4): 3.3753593
• Log P: 3.3753593
• 摩尔折射率: 113.8875 cm^3
• 极化性: 43.67375 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5