ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1-methyl-1H-indole-2-carboxylate

• ChemBase编号: 58607
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C(=O)OCC)/N=C/N(C)C
• Canonical SMILES: CCOC(=O)c1c(/N=C/N(C)C)c2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C16H21N3O3/c1-6-22-16(20)15-14(17-10-18(2)3)12-9-11(21-5)7-8-13(12)19(15)4/h7-10H,6H2,1-5H3/b17-10+
• InChIKey: HPBSZXJEPZEIBV-LICLKQGHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1-methyl-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1-methylindole-2-carboxylate
• 别名: Ethyl 3-{[(1E)-(dimethylamino)methylene]amino}-5-methoxy-1-methyl-1H-indole-2-carboxylate

登记号

• MDL号: MFCD15146536
• PubChem SID: 162063370
• PubChem CID: 46318397

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38434914
• LogD (pH = 7.4): 1.5729516
• Log P: 2.0245764
• 摩尔折射率: 88.0102 cm^3
• 极化性: 33.452404 Å^3
• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false