N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 611197
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2c3c(cncc3)ccc2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H22N4O2/c1-15-6-7-16(12-20(15)26-11-10-24-22(26)28)21(27)25(2)14-18-5-3-4-17-13-23-9-8-19(17)18/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,28)
• InChIKey: UXUCLXCNIAYXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(5-isoquinolinylmethyl)-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9917605
• LogD (pH = 7.4): 2.0997002
• Log P: 2.101319
• 摩尔折射率: 108.4602 cm^3
• 极化性: 41.935974 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4