N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 631032
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C1(C(=O)NCC2(CO)CCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC1(CCC1)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O2/c1-27(15-12-20-8-3-2-4-9-20)25(16-21-10-5-6-11-22(21)17-25)23(29)26-18-24(19-28)13-7-14-24/h2-6,8-11,28H,7,12-19H2,1H3,(H,26,29)
• InChIKey: SBNQATGFDJBKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• 极化性: 45.698463 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.971563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9656895
• LogD (pH = 7.4): 2.7301953
• Log P: 3.7613332
• 摩尔折射率: 117.2622 cm^3

Provided by Chembridge

• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -5.01