2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(1H-indol-4-yl)acetamide

• ChemBase编号: 226967
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(NC(=O)Cc3cc4c(OC(CC4)(C)C)cc3)cccc1[nH]cc2
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)Cc1ccc2c(c1)CCC(O2)(C)C
• InChI: InChI=1S/C21H22N2O2/c1-21(2)10-8-15-12-14(6-7-19(15)25-21)13-20(24)23-18-5-3-4-17-16(18)9-11-22-17/h3-7,9,11-12,22H,8,10,13H2,1-2H3,(H,23,24)
• InChIKey: MAHLRJLKBQFPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(1H-indol-4-yl)acetamide
• IUPAC传统名: 2-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-N-(1H-indol-4-yl)acetamide

登记号

• PubChem SID: 164282877
• PubChem CID: 71754110

理论计算性质

• Acid pKa: 13.078586
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1679955
• LogD (pH = 7.4): 4.1679945
• Log P: 4.1679955
• 摩尔折射率: 100.1602 cm^3
• 极化性: 39.11326 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds