3-[N-(2-phenylethyl)-1-(1,3,7-trimethyl-1H-indol-2-yl)formamido]propanamide

• ChemBase编号: 761970
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1n(C)c2c(c1C)cccc2C)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-16-8-7-11-19-17(2)22(25(3)21(16)19)23(28)26(15-13-20(24)27)14-12-18-9-5-4-6-10-18/h4-11H,12-15H2,1-3H3,(H2,24,27)
• InChIKey: DMSWCNVYFSLOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(2-phenylethyl)-1-(1,3,7-trimethyl-1H-indol-2-yl)formamido]propanamide
• IUPAC传统名: 3-[N-(2-phenylethyl)-1-(1,3,7-trimethylindol-2-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-1,3,7-trimethyl-N-(2-phenylethyl)-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.322628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4617078
• LogD (pH = 7.4): 3.461708
• Log P: 3.461708
• 摩尔折射率: 112.8467 cm^3
• 极化性: 43.689377 Å^3
• 极化表面积: 68.33 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: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 7