N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide

• ChemBase编号: 855511
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(CC(=O)NCCCOc1cnccc1)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCCCOc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-14-9-15(2)11-16(10-14)22-19(24)12-18(23)21-7-4-8-25-17-5-3-6-20-13-17/h3,5-6,9-11,13H,4,7-8,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: TWVWXIMDXFNGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[3-(pyridin-3-yloxy)propyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.163366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9632399
• LogD (pH = 7.4): 2.0321245
• Log P: 2.0330977
• 摩尔折射率: 97.3271 cm^3
• 极化性: 36.689926 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.06
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8