N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

• ChemBase编号: 862829
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC(C1)NC(=O)COc1c(nc(cc1)C)CC)C1CCCCCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-3-18-19(11-10-15(2)22-18)27-14-20(25)23-16-12-21(26)24(13-16)17-8-6-4-5-7-9-17/h10-11,16-17H,3-9,12-14H2,1-2H3,(H,23,25)
• InChIKey: RECOWIYKSGPVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.840244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.328417
• LogD (pH = 7.4): 1.9260027
• Log P: 1.9433819
• 摩尔折射率: 102.6937 cm^3
• 极化性: 40.38869 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.71
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6