3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 829728
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1ccc(cc1)CN1CCOCC1)C
• InChI: InChI=1S/C21H27N3O2S/c1-23(15-18-4-3-5-20(14-18)27-2)21(25)22-19-8-6-17(7-9-19)16-24-10-12-26-13-11-24/h3-9,14H,10-13,15-16H2,1-2H3,(H,22,25)
• InChIKey: BTEMXAWBCACCHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-methyl-N-[3-(methylthio)benzyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.398663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0455596
• LogD (pH = 7.4): 3.295104
• Log P: 3.4003494
• 摩尔折射率: 114.3798 cm^3
• 极化性: 43.355713 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.17
• LOG S: -3.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6