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

• ChemBase编号: 437209
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)CCc1c[nH]c2c1cccc2)(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCc1c[nH]c2c1cccc2)Cc1ccco1)CO
• InChI: InChI=1S/C20H24N2O3/c1-2-16(14-23)22(13-17-6-5-11-25-17)20(24)10-9-15-12-21-19-8-4-3-7-18(15)19/h3-8,11-12,16,21,23H,2,9-10,13-14H2,1H3
• InChIKey: RXSXLUMBTIBBQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058847
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8284492
• LogD (pH = 7.4): 2.8284495
• Log P: 2.8284495
• 摩尔折射率: 96.9073 cm^3
• 极化性: 38.546772 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 8