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

• ChemBase编号: 220142
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(c(NC(=O)C(=O)NCCCN(C)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H29N5O3/c1-29(2)15-7-13-25-23(31)24(32)28-21-11-6-4-9-19(21)22(30)26-14-12-17-16-27-20-10-5-3-8-18(17)20/h3-6,8-11,16,27H,7,12-15H2,1-2H3,(H,25,31)(H,26,30)(H,28,32)
• InChIKey: PYBDPWNMLYEZCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276052
• PubChem CID: 17571986

理论计算性质

• Acid pKa: 10.460676
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.82153577
• LogD (pH = 7.4): 0.6097004
• Log P: 2.2946594
• 摩尔折射率: 126.7485 cm^3
• 极化性: 48.45967 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 10
• 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