3-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide

• ChemBase编号: 757695
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3O3/c1-20(2,26)9-8-15-5-3-6-16(13-15)18(24)22-11-12-23-19(25)17-7-4-10-21-14-17/h3-7,10,13-14,26H,8-9,11-12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: AFUHOMISDPNYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• 别名: N-(2-{[3-(3-hydroxy-3-methylbutyl)benzoyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.792532
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3638572
• LogD (pH = 7.4): 1.368894
• Log P: 1.3689588
• 摩尔折射率: 101.1692 cm^3
• 极化性: 38.128777 Å^3
• 极化表面积: 91.32 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: 3
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 8