N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 411904
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1cccnc1
• InChI: InChI=1S/C19H21N3O/c1-12-7-13(2)19-17(8-12)16(14(3)22-19)9-18(23)21-11-15-5-4-6-20-10-15/h4-8,10,22H,9,11H2,1-3H3,(H,21,23)
• InChIKey: SVEOGVOVZKWYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(3-pyridinylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.587095
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7871554
• LogD (pH = 7.4): 2.8586805
• Log P: 2.8596942
• 摩尔折射率: 92.8588 cm^3
• 极化性: 36.27944 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.0
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4