4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}morpholine

• ChemBase编号: 436025
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCOCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCOCC1
• InChI: InChI=1S/C15H25N3O4S/c1-21-7-6-18-14(11-17-4-8-22-9-5-17)10-16-15(18)23(19,20)12-13-2-3-13/h10,13H,2-9,11-12H2,1H3
• InChIKey: BANIBIQGJDZDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}morpholine
• 别名: 4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12846011
• LogD (pH = 7.4): 0.1316579
• Log P: 0.13169883
• 摩尔折射率: 87.7836 cm^3
• 极化性: 34.83471 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 0.25
• LOG S: 0.91
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7