N-[2-(dimethylamino)ethyl]-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

• ChemBase编号: 220118
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(NC(=O)C(=O)NCCN(C)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H27N5O3/c1-28(2)14-13-25-22(30)23(31)27-20-10-6-4-8-18(20)21(29)24-12-11-16-15-26-19-9-5-3-7-17(16)19/h3-10,15,26H,11-14H2,1-2H3,(H,24,29)(H,25,30)(H,27,31)
• InChIKey: FHRLERNSAYIEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N'-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)ethanediamide

登记号

• PubChem SID: 164276028
• PubChem CID: 17571966

理论计算性质

• Acid pKa: 10.429281
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.2020887
• LogD (pH = 7.4): 1.5716361
• Log P: 2.442141
• 摩尔折射率: 121.8831 cm^3
• 极化性: 46.61719 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds