N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 502409
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)COc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)COc1cccnc1
• InChI: InChI=1S/C18H19N3O2/c1-13-15-7-3-4-8-16(15)20-17(13)11-21(2)18(22)12-23-14-6-5-9-19-10-14/h3-10,20H,11-12H2,1-2H3
• InChIKey: BTCOSUGHYYUHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.346071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9072927
• LogD (pH = 7.4): 1.9720442
• Log P: 1.9729526
• 摩尔折射率: 88.6823 cm^3
• 极化性: 35.24905 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.96
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5