N-(4-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase编号: 511813
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(c2c(C)cccc2)CCC1)C(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-3-21(25)23-17-10-12-18(13-11-17)27-15-22(26)24-14-6-9-20(24)19-8-5-4-7-16(19)2/h4-5,7-8,10-13,20H,3,6,9,14-15H2,1-2H3,(H,23,25)
• InChIKey: SSSLOFPVOFUIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC传统名: N-(4-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide
• 别名: N-(4-{2-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5756726
• LogD (pH = 7.4): 3.5756726
• Log P: 3.5756726
• 摩尔折射率: 106.5763 cm^3
• 极化性: 40.60805 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.759575
• 质子受体: 3