3-(2-oxoimidazolidin-1-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 554259
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC(CN2Cc3c(CC2)cccc3)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)N1CCNC1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16(14-25-11-9-17-5-2-3-6-19(17)15-25)24-21(27)18-7-4-8-20(13-18)26-12-10-23-22(26)28/h2-8,13,16H,9-12,14-15H2,1H3,(H,23,28)(H,24,27)
• InChIKey: UCTXIPKJXPJIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.668549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.25807104
• LogD (pH = 7.4): 1.483431
• Log P: 2.0675254
• 摩尔折射率: 109.9765 cm^3
• 极化性: 41.644817 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.03
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5