2-methoxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 597004
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C(c1ccccc1)OC)C
• Canonical SMILES: COC(C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-14-16-11-7-8-12-17(16)21-18(14)13-22(2)20(23)19(24-3)15-9-5-4-6-10-15/h4-12,19,21H,13H2,1-3H3
• InChIKey: FOLFGIKLBGGAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-phenylacetamide
• 别名: 2-methoxy-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 16.756474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4360292
• LogD (pH = 7.4): 3.4360292
• Log P: 3.4360292
• 摩尔折射率: 95.6884 cm^3
• 极化性: 38.026268 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.51
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5