N-cyclopentyl-4-(2,4-dioxoimidazolidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)benzamide

• ChemBase编号: 488835
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C2CCCC2)CC#Cc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C24H23N3O3/c28-22-17-27(24(30)25-22)21-14-12-19(13-15-21)23(29)26(20-10-4-5-11-20)16-6-9-18-7-2-1-3-8-18/h1-3,7-8,12-15,20H,4-5,10-11,16-17H2,(H,25,28,30)
• InChIKey: YZNZYCGOXJSZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(2,4-dioxoimidazolidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(2,4-dioxoimidazolidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)benzamide
• 别名: N-cyclopentyl-4-(2,4-dioxoimidazolidin-1-yl)-N-(3-phenylprop-2-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2823083
• LogD (pH = 7.4): 3.2732294
• Log P: 3.2824254
• 摩尔折射率: 111.2499 cm^3
• 极化性: 42.853367 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6