N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 381657
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: C1(=O)N(c2ccc(CC(=O)NCC(Oc3cc(CN(Cc4cscc4)C)ccc3)C)cc2)CCN1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C27H32N4O3S/c1-20(34-25-5-3-4-22(14-25)17-30(2)18-23-10-13-35-19-23)16-29-26(32)15-21-6-8-24(9-7-21)31-12-11-28-27(31)33/h3-10,13-14,19-20H,11-12,15-18H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: AWYLGYIBRYBEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.19186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7801916
• LogD (pH = 7.4): 2.5529315
• Log P: 3.355046
• 摩尔折射率: 138.8999 cm^3
• 极化性: 53.428673 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -5.44
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 11