3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 701047
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C(=O)(Nc1cc(SC)ccc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C16H25N3O2S/c1-19(2)16(7-9-21-10-8-16)12-17-15(20)18-13-5-4-6-14(11-13)22-3/h4-6,11H,7-10,12H2,1-3H3,(H2,17,18,20)
• InChIKey: AYKBERAHVQVGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{[4-(dimethylamino)oxan-4-yl]methyl}-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.34427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6170669
• LogD (pH = 7.4): -0.07540056
• Log P: 1.6329032
• 摩尔折射率: 93.6375 cm^3
• 极化性: 35.6078 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.2
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5