(4-{[methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 428691
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: c1(ncc(s1)CN(CC1(CO)CCOCC1)C)c1c(C)cccc1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cnc(s1)c1ccccc1C)C
• InChI: InChI=1S/C19H26N2O2S/c1-15-5-3-4-6-17(15)18-20-11-16(24-18)12-21(2)13-19(14-22)7-9-23-10-8-19/h3-6,11,22H,7-10,12-14H2,1-2H3
• InChIKey: OOHMDJKWHURAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]methyl}oxan-4-yl)methanol
• 别名: {4-[(methyl{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)methyl]tetrahydro-2H-pyran-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.063409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15620898
• LogD (pH = 7.4): 1.5847789
• Log P: 2.763083
• 摩尔折射率: 109.2023 cm^3
• 极化性: 38.82389 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6