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

• ChemBase编号: 628500
• 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)NCCN2Cc3c(CC2)cccc3)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16-6-7-18(14-20(16)26-13-10-24-22(26)28)21(27)23-9-12-25-11-8-17-4-2-3-5-19(17)15-25/h2-7,14H,8-13,15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: WHBAIQFCYANRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.813416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11632105
• LogD (pH = 7.4): 1.7763827
• Log P: 2.1643717
• 摩尔折射率: 110.5989 cm^3
• 极化性: 41.568356 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: 1.36
• LOG S: -3.12
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5