N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(2,3-dihydro-1-benzofuran-6-yl)acetamide

• ChemBase编号: 226839
• 分子式: C20H19ClN2O2
• 平均质量: 354.83006
• 单一同位素质量: 354.11350554
• SMILES: [nH]1cc(c2c1ccc(c2)Cl)CCNC(=O)Cc1cc2OCCc2cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCC2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C20H19ClN2O2/c21-16-3-4-18-17(11-16)15(12-23-18)5-7-22-20(24)10-13-1-2-14-6-8-25-19(14)9-13/h1-4,9,11-12,23H,5-8,10H2,(H,22,24)
• InChIKey: RZZCFOSPCRTZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(2,3-dihydro-1-benzofuran-6-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(2,3-dihydro-1-benzofuran-6-yl)acetamide

登记号

• PubChem SID: 164282749
• PubChem CID: 71753988

理论计算性质

• Acid pKa: 14.937566
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6258857
• LogD (pH = 7.4): 3.6258857
• Log P: 3.6258857
• 摩尔折射率: 99.1162 cm^3
• 极化性: 39.10986 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5
• 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