N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 468848
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)COCC1OCCC1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)COCC1CCCO1
• InChI: InChI=1S/C24H28N2O3/c1-16-11-19(13-25-22(27)15-28-14-20-9-6-10-29-20)24-21(12-16)17(2)23(26-24)18-7-4-3-5-8-18/h3-5,7-8,11-12,20,26H,6,9-10,13-15H2,1-2H3,(H,25,27)
• InChIKey: KINCQOVBBRMLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(tetrahydrofuran-2-ylmethoxy)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.07

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.601011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8551595
• LogD (pH = 7.4): 3.8551595
• Log P: 3.8551595
• 摩尔折射率: 114.8659 cm^3
• 极化性: 46.638584 Å^3
• 极化表面积: 63.35 Å^2