N,3,5,7-tetramethyl-N-(oxan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 479317
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C19H26N2O2/c1-12-9-13(2)17-16(10-12)14(3)18(20-17)19(22)21(4)11-15-7-5-6-8-23-15/h9-10,15,20H,5-8,11H2,1-4H3
• InChIKey: RLMWMAWXNDXGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-(oxan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-(oxan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.693423
• LogD (pH = 7.4): 3.693423
• Log P: 3.6934233
• 摩尔折射率: 93.8731 cm^3
• 极化性: 36.52659 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3