3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methoxy-1,2-dimethyl-1H-indole

• ChemBase编号: 524421
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N2C(C=CC2)CC)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C18H22N2O2/c1-5-13-7-6-10-20(13)18(21)17-12(2)19(3)16-9-8-14(22-4)11-15(16)17/h6-9,11,13H,5,10H2,1-4H3
• InChIKey: WGTRLLVMYXODMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-5-methoxy-1,2-dimethyl-1H-indole
• IUPAC传统名: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-5-methoxy-1,2-dimethylindole
• 别名: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-methoxy-1,2-dimethyl-1H-indole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9303544
• LogD (pH = 7.4): 2.9303546
• Log P: 2.9303546
• 摩尔折射率: 89.8183 cm^3
• 极化性: 34.501373 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.43
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3