N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1H-indole-3-carboxamide

• ChemBase编号: 406627
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N(Cc2occc2)C(CO)CC)c[nH]c2c1cccc2
• Canonical SMILES: CCC(N(C(=O)c1c[nH]c2c1cccc2)Cc1ccco1)CO
• InChI: InChI=1S/C18H20N2O3/c1-2-13(12-21)20(11-14-6-5-9-23-14)18(22)16-10-19-17-8-4-3-7-15(16)17/h3-10,13,19,21H,2,11-12H2,1H3
• InChIKey: OEGUWCGFNDIDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-1H-indole-3-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3369465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4037154
• LogD (pH = 7.4): 2.403715
• Log P: 2.4037154
• 摩尔折射率: 88.2549 cm^3
• 极化性: 34.650715 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.82
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 6