3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-indol-4-yl)propanamide

• ChemBase编号: 226759
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c12c(NC(=O)CCc3cc4c(OCC4)cc3)cccc1[nH]cc2
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H18N2O2/c22-19(21-17-3-1-2-16-15(17)8-10-20-16)7-5-13-4-6-18-14(12-13)9-11-23-18/h1-4,6,8,10,12,20H,5,7,9,11H2,(H,21,22)
• InChIKey: LDYMXMUEAYAGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-indol-4-yl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-indol-4-yl)propanamide

登记号

• PubChem SID: 164282669
• PubChem CID: 71753911

理论计算性质

• Acid pKa: 13.251926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4708438
• LogD (pH = 7.4): 3.4708433
• Log P: 3.4708438
• 摩尔折射率: 91.1032 cm^3
• 极化性: 35.421753 Å^3
• 极化表面积: 54.12 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