3-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide

• ChemBase编号: 628287
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-22(2,26)10-9-15-5-4-6-16(11-15)21(25)23-14-18-12-17-13-19(27-3)7-8-20(17)24-18/h4-8,11-13,24,26H,9-10,14H2,1-3H3,(H,23,25)
• InChIKey: RNVRWTZJEQOFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.894037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2961588
• LogD (pH = 7.4): 3.296159
• Log P: 3.296159
• 摩尔折射率: 107.3018 cm^3
• 极化性: 42.072247 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.55
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7