N-[2-(1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanediamide

• ChemBase编号: 223205
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(c2cc(NC(=O)C(=O)NCCc3c[nH]c4c3cccc4)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O4/c1-25-17-10-14(6-7-18(17)29-12-19(25)26)24-21(28)20(27)22-9-8-13-11-23-16-5-3-2-4-15(13)16/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,27)(H,24,28)
• InChIKey: ZNHIWOBKNVSXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)ethanediamide

登记号

• PubChem SID: 164279115
• PubChem CID: 49652056

理论计算性质

• Acid pKa: 11.388924
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3446138
• LogD (pH = 7.4): 1.3445722
• Log P: 1.3446143
• 摩尔折射率: 107.7719 cm^3
• 极化性: 41.5636 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5
• 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