N-methyl-2-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)acetamide

• ChemBase编号: 652373
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)NCC(=O)NC)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CNC(=O)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-23-20(26)16-24-21(27)22(14-18-10-6-7-11-19(18)15-22)25(2)13-12-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: SCSQMRZPLZSKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-({2-[methyl(2-phenylethyl)amino]-1,3-dihydroinden-2-yl}formamido)acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.958768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20684507
• LogD (pH = 7.4): 1.5639838
• Log P: 2.3336744
• 摩尔折射率: 107.3499 cm^3
• 极化性: 41.47729 Å^3
• 极化表面积: 61.44 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: 2.83
• LOG S: -4.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7