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

• ChemBase编号: 584561
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1oc(cc1)COC)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H22N2O3/c1-11-7-14(18-16(8-11)12(2)13(3)21-18)9-20-19(22)17-6-5-15(24-17)10-23-4/h5-8,21H,9-10H2,1-4H3,(H,20,22)
• InChIKey: UFGLMPWUOIABAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.819979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9532259
• LogD (pH = 7.4): 2.9532259
• Log P: 2.9532259
• 摩尔折射率: 94.7998 cm^3
• 极化性: 36.322975 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 5