N-(3,5-dimethylphenyl)-N'-(furan-2-ylmethyl)-N'-(pyridin-4-ylmethyl)propanediamide

• ChemBase编号: 627456
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(N(Cc1occc1)Cc1ccncc1)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ccco1)Cc1ccncc1)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-16-10-17(2)12-19(11-16)24-21(26)13-22(27)25(15-20-4-3-9-28-20)14-18-5-7-23-8-6-18/h3-12H,13-15H2,1-2H3,(H,24,26)
• InChIKey: WIOUJQGYMOPYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-(furan-2-ylmethyl)-N'-(pyridin-4-ylmethyl)propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-(furan-2-ylmethyl)-N'-(pyridin-4-ylmethyl)propanediamide
• 别名: N'-(3,5-dimethylphenyl)-N-(2-furylmethyl)-N-(pyridin-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.0883875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9523575
• LogD (pH = 7.4): 3.060337
• Log P: 3.0619574
• 摩尔折射率: 108.4223 cm^3
• 极化性: 40.619717 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7