3-cyclopropaneamido-4-methyl-N-[3-(pyridin-3-yloxy)propyl]benzamide

• ChemBase编号: 499372
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1cc(C(=O)NCCCOc2cnccc2)ccc1C)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-14-5-6-16(12-18(14)23-20(25)15-7-8-15)19(24)22-10-3-11-26-17-4-2-9-21-13-17/h2,4-6,9,12-13,15H,3,7-8,10-11H2,1H3,(H,22,24)(H,23,25)
• InChIKey: HPNFUNBZNQGYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[3-(pyridin-3-yloxy)propyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[3-(pyridin-3-yloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.764451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9949689
• LogD (pH = 7.4): 2.0638545
• Log P: 2.064827
• 摩尔折射率: 100.5972 cm^3
• 极化性: 37.66432 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: 1.76
• LOG S: -3.28
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8