N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 400534
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(coc1C)CN1C(CC(=O)Nc2cc3c(cc2)CCC3)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1coc(n1)C)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H25N3O3/c1-14-21-18(12-26-14)11-23-7-8-25-13-19(23)10-20(24)22-17-6-5-15-3-2-4-16(15)9-17/h5-6,9,12,19H,2-4,7-8,10-11,13H2,1H3,(H,22,24)
• InChIKey: GZYWSJFXFRKSBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]morpholin-3-yl}acetamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.440232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7749538
• LogD (pH = 7.4): 2.0542927
• Log P: 2.0593207
• 摩尔折射率: 99.9158 cm^3
• 极化性: 37.89093 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5