2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 768687
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(ccc1OCC(=O)NCc1occc1)c1cnccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1ccco1)c1cccnc1)C
• InChI: InChI=1S/C21H23N3O3/c1-24(2)14-18-11-16(17-5-3-9-22-12-17)7-8-20(18)27-15-21(25)23-13-19-6-4-10-26-19/h3-12H,13-15H2,1-2H3,(H,23,25)
• InChIKey: SCLXPNGXDREAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[2-[(dimethylamino)methyl]-4-(3-pyridinyl)phenoxy]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.783229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8066876
• LogD (pH = 7.4): 1.023714
• Log P: 1.8659607
• 摩尔折射率: 103.8502 cm^3
• 极化性: 41.291676 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.59
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7