4-(2-methyl-1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propan-2-yl)morpholine

• ChemBase编号: 549837
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)CC(N1CCOCC1)(C)C
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H29N3OS/c1-20(2,23-10-12-24-13-11-23)15-22-16-21-19(18(22)9-14-25-3)17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: XUGYPFCHPCHVAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}propan-2-yl)morpholine
• 别名: 4-(1,1-dimethyl-2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0022851
• LogD (pH = 7.4): 2.9990418
• Log P: 3.459813
• 摩尔折射率: 107.0627 cm^3
• 极化性: 42.77991 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.4
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7