5-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide

• ChemBase编号: 584636
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1oc(cc1)OC)C
• Canonical SMILES: COc1ccc(o1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H20N2O3/c1-10-7-13(17-14(8-10)11(2)12(3)20-17)9-19-18(21)15-5-6-16(22-4)23-15/h5-8,20H,9H2,1-4H3,(H,19,21)
• InChIKey: BYBMHIQMAAKGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• 别名: 5-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.9533
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0890677
• LogD (pH = 7.4): 3.0890677
• Log P: 3.0890677
• 摩尔折射率: 89.0717 cm^3
• 极化性: 34.47332 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.29
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 4