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

• ChemBase编号: 435135
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(oc(c(c1)C)C)CN1C(CC(=O)Nc2c3c(ccc2)CCC3)COCC1
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)CC1COCCN1Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H28N2O3/c1-15-11-19(27-16(15)2)13-24-9-10-26-14-18(24)12-22(25)23-21-8-4-6-17-5-3-7-20(17)21/h4,6,8,11,18H,3,5,7,9-10,12-14H2,1-2H3,(H,23,25)
• InChIKey: YVUBVLUAPZGOLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.376036
• LogD (pH = 7.4): 3.590608
• Log P: 3.686122
• 摩尔折射率: 107.8697 cm^3
• 极化性: 40.530247 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.87
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5