2-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 791792
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)COc2ccc(CN(CCn3cncc3)C)cc2)CCOCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(=O)N1CCOCC1)CCn1ccnc1
• InChI: InChI=1S/C19H26N4O3/c1-21(8-9-22-7-6-20-16-22)14-17-2-4-18(5-3-17)26-15-19(24)23-10-12-25-13-11-23/h2-7,16H,8-15H2,1H3
• InChIKey: GKVYBHOOYBHOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[2-(imidazol-1-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5743518
• LogD (pH = 7.4): -0.6617186
• Log P: 0.5637906
• 摩尔折射率: 99.7791 cm^3
• 极化性: 38.451443 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8