3-{3-[({[(2-methoxy-5-methylphenyl)carbamoyl]methyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 624909
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(cc(c2c1cccc2)CNCC(=O)Nc1c(ccc(c1)C)OC)CCC(=O)N
• Canonical SMILES: COc1ccc(cc1NC(=O)CNCc1cn(c2c1cccc2)CCC(=O)N)C
• InChI: InChI=1S/C22H26N4O3/c1-15-7-8-20(29-2)18(11-15)25-22(28)13-24-12-16-14-26(10-9-21(23)27)19-6-4-3-5-17(16)19/h3-8,11,14,24H,9-10,12-13H2,1-2H3,(H2,23,27)(H,25,28)
• InChIKey: XPSPCWUPVAQLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[({[(2-methoxy-5-methylphenyl)carbamoyl]methyl}amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[({[(2-methoxy-5-methylphenyl)carbamoyl]methyl}amino)methyl]indol-1-yl}propanamide
• 别名: 3-{3-[({2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}amino)methyl]-1H-indol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.021991
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67419803
• LogD (pH = 7.4): 1.0340941
• Log P: 2.0301216
• 摩尔折射率: 113.7617 cm^3
• 极化性: 44.38742 Å^3
• 极化表面积: 98.38 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: 4
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.62
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 9