2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide

• ChemBase编号: 636798
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)C(CC(=O)Nc2cnccc2)COCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCOCC1CC(=O)Nc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-27-21-11-17-5-2-4-16(17)10-18(21)14-25-8-9-28-15-20(25)12-22(26)24-19-6-3-7-23-13-19/h3,6-7,10-11,13,20H,2,4-5,8-9,12,14-15H2,1H3,(H,24,26)
• InChIKey: WHXZWXZCZHWZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]morpholin-3-yl}-N-(pyridin-3-yl)acetamide
• 别名: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-morpholinyl}-N-3-pyridinylacetamide

理论计算性质

JChem

• Acid pKa: 12.660138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4298447
• LogD (pH = 7.4): 2.4792502
• Log P: 2.537549
• 摩尔折射率: 109.5942 cm^3
• 极化性: 41.75627 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6