N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentane-1-carboxamide

• ChemBase编号: 183808
• 分子式: C22H25NO3
• 平均质量: 351.4388
• 单一同位素质量: 351.18344367
• SMILES: C(=O)(C1(c2ccccc2)CCCC1)NC(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(C1COc2c(O1)cccc2)NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-16(20-15-25-18-11-5-6-12-19(18)26-20)23-21(24)22(13-7-8-14-22)17-9-3-2-4-10-17/h2-6,9-12,16,20H,7-8,13-15H2,1H3,(H,23,24)
• InChIKey: SBJMIUMYVKUWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentane-1-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-phenylcyclopentane-1-carboxamide

登记号

• PubChem SID: 164239718
• PubChem CID: 2836294

理论计算性质

• Acid pKa: 14.259438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3433347
• LogD (pH = 7.4): 4.343335
• Log P: 4.343335
• 摩尔折射率: 99.6952 cm^3
• 极化性: 39.44138 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 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