N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-2-(1H-indol-3-yl)acetamide

• ChemBase编号: 628681
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC(N(C(=O)Cc1c[nH]c2c1cccc2)Cc1ccco1)CO
• InChI: InChI=1S/C19H22N2O3/c1-2-15(13-22)21(12-16-6-5-9-24-16)19(23)10-14-11-20-18-8-4-3-7-17(14)18/h3-9,11,15,20,22H,2,10,12-13H2,1H3
• InChIKey: KSYMLXFQLGHGEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049396
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3838809
• LogD (pH = 7.4): 2.3838809
• Log P: 2.3838809
• 摩尔折射率: 92.3063 cm^3
• 极化性: 36.702324 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.61
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 7