N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 711197
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H26N2O3/c1-13-7-14(2)21-19(8-13)18(15(3)23-21)10-20(25)22-11-16(12-24)9-17-5-4-6-26-17/h4-8,16,23-24H,9-12H2,1-3H3,(H,22,25)
• InChIKey: MSIHBHDVAUJPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.1934595
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.6847868
• LogD (pH = 7.4): 2.6847868
• Log P: 2.6847868
• 摩尔折射率: 103.2181 cm^3
• 极化性: 40.15331 Å^3
• 极化表面积: 78.26 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: 3
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7