N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 222529
• 分子式: C22H18N2O3
• 平均质量: 358.38992
• 单一同位素质量: 358.13174245
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3[nH]ccc3cc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N(C1CC1)Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H18N2O3/c25-21(18-12-16-3-1-2-4-20(16)27-22(18)26)24(17-7-8-17)13-14-5-6-15-9-10-23-19(15)11-14/h1-6,9-12,17,23H,7-8,13H2
• InChIKey: OHUQIZLPFUAOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-oxochromene-3-carboxamide

登记号

• PubChem SID: 164278439
• PubChem CID: 39378191

理论计算性质

• Acid pKa: 16.345781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2998114
• LogD (pH = 7.4): 3.2998118
• Log P: 3.2998118
• 摩尔折射率: 102.1488 cm^3
• 极化性: 40.18486 Å^3
• 极化表面积: 62.4 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: Rare Derivatives of Natural Compounds