3-[(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 423773
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C22H27N3O3/c1-3-19-20(8-7-15(2)24-19)28-14-21(26)25-10-9-17(13-25)11-16-5-4-6-18(12-16)22(23)27/h4-8,12,17H,3,9-11,13-14H2,1-2H3,(H2,23,27)
• InChIKey: VBFSXFNBGQAYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-[(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.487758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2644036
• LogD (pH = 7.4): 1.8619761
• Log P: 1.8793544
• 摩尔折射率: 107.6614 cm^3
• 极化性: 41.276836 Å^3
• 极化表面积: 85.52 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: 2.46
• LOG S: -4.08
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 7