N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanediamide

• ChemBase编号: 223670
• 分子式: C22H22N4O5
• 平均质量: 422.43388
• 单一同位素质量: 422.15901982
• SMILES: N1(c2cc(NC(=O)C(=O)NCCc3c4c([nH]c3)ccc(c4)OC)ccc2OCC1=O)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccc3c(c1)N(C)C(=O)CO3)c[nH]2
• InChI: InChI=1S/C22H22N4O5/c1-26-18-9-14(3-6-19(18)31-12-20(26)27)25-22(29)21(28)23-8-7-13-11-24-17-5-4-15(30-2)10-16(13)17/h3-6,9-11,24H,7-8,12H2,1-2H3,(H,23,28)(H,25,29)
• InChIKey: FAANWZNDYXFCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-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-(5-methoxy-1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)ethanediamide

登记号

• PubChem SID: 164279580
• PubChem CID: 49652403

理论计算性质

• Acid pKa: 11.377475
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1869425
• LogD (pH = 7.4): 1.1868999
• Log P: 1.186943
• 摩尔折射率: 114.2351 cm^3
• 极化性: 44.09234 Å^3
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 6
• 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