3-[N-methyl-1-(3,5,7-trimethyl-1H-indol-2-yl)formamido]-3-phenylpropanoic acid

• ChemBase编号: 414169
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C(CC(=O)O)c1ccccc1)C
• Canonical SMILES: OC(=O)CC(N(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-13-10-14(2)20-17(11-13)15(3)21(23-20)22(27)24(4)18(12-19(25)26)16-8-6-5-7-9-16/h5-11,18,23H,12H2,1-4H3,(H,25,26)
• InChIKey: FMIRXEUUVBKLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.400659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.198526
• LogD (pH = 7.4): 1.4420068
• Log P: 4.3295016
• 摩尔折射率: 106.0842 cm^3
• 极化性: 41.1336 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5