2-[benzyl(methyl)amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 668467
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-26(17-18-7-3-2-4-8-18)23(15-19-9-5-6-10-20(19)16-23)21(28)24-11-13-27-14-12-25-22(27)29/h2-10H,11-17H2,1H3,(H,24,28)(H,25,29)
• InChIKey: FETDWVHLNRBEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.892293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.49441418
• LogD (pH = 7.4): 1.2794225
• Log P: 2.114441
• 摩尔折射率: 113.6861 cm^3
• 极化性: 43.79597 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.13
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7