1-(2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 486882
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2cc3c(cc2OC)CCC3)n(CC2CN(C(=O)C)CCO2)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CC1OCCN(C1)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14(24)22-8-9-26-17(12-22)13-23-7-6-21-20(23)18-10-15-4-3-5-16(15)11-19(18)25-2/h6-7,10-11,17H,3-5,8-9,12-13H2,1-2H3
• InChIKey: CDBQCPGHEPPBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}morpholin-4-yl)ethanone
• 别名: 4-acetyl-2-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5978281
• LogD (pH = 7.4): 2.0286722
• Log P: 2.040042
• 摩尔折射率: 109.3905 cm^3
• 极化性: 38.629654 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.51
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4