N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[(2-methylphenyl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 730993
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(Cc2c(C)cccc2)C(CC(=O)NC2Cc3c(C2)cccc3)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1ccccc1C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-17-6-2-3-9-20(17)15-25-10-11-27-16-22(25)14-23(26)24-21-12-18-7-4-5-8-19(18)13-21/h2-9,21-22H,10-16H2,1H3,(H,24,26)
• InChIKey: ZGBSEIZNHXLABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[(2-methylphenyl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-{4-[(2-methylphenyl)methyl]morpholin-3-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[4-(2-methylbenzyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.81296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5594361
• LogD (pH = 7.4): 3.1808364
• Log P: 3.51385
• 摩尔折射率: 108.2369 cm^3
• 极化性: 42.080387 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.93
• LOG S: -5.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5