ethyl 2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate

• ChemBase编号: 702123
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)NC(C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C(NC(=O)NCc1cc(C)cc2c1[nH]c(c2C)CC)C
• InChI: InChI=1S/C19H27N3O3/c1-6-16-12(4)15-9-11(3)8-14(17(15)22-16)10-20-19(24)21-13(5)18(23)25-7-2/h8-9,13,22H,6-7,10H2,1-5H3,(H2,20,21,24)
• InChIKey: CDKNELVMDYVSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate
• IUPAC传统名: ethyl 2-({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]carbamoyl}amino)propanoate
• 别名: ethyl 2-[({[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}carbonyl)amino]propanoate

理论计算性质

JChem

• Acid pKa: 14.976717
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2051294
• LogD (pH = 7.4): 3.2051294
• Log P: 3.2051294
• 摩尔折射率: 98.4874 cm^3
• 极化性: 38.654064 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.58
• LOG S: -4.78
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 7