2-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-phenyl-1,2-diazinane

• ChemBase编号: 853395
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(Cc2n(ccn2)CCOC)N(c2ccccc2)CCCC1C
• Canonical SMILES: COCCn1ccnc1CN1C(C)CCCN1c1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-16-7-6-11-21(17-8-4-3-5-9-17)22(16)15-18-19-10-12-20(18)13-14-23-2/h3-5,8-10,12,16H,6-7,11,13-15H2,1-2H3
• InChIKey: DTMGKPYQCBWGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-phenyl-1,2-diazinane
• IUPAC传统名: 2-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-3-methyl-1-phenyl-1,2-diazinane
• 别名: 2-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-phenylhexahydropyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7299132
• LogD (pH = 7.4): 2.2403958
• Log P: 2.2558174
• 摩尔折射率: 102.9737 cm^3
• 极化性: 35.755543 Å^3
• 极化表面积: 33.53 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.85
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6