2-methyl-4-[4-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]butan-2-ol

• ChemBase编号: 660110
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: c1(scnc1)C(N(Cc1ccc(CCC(O)(C)C)cc1)C)C
• Canonical SMILES: CC(c1scnc1)N(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H26N2OS/c1-14(17-11-19-13-22-17)20(4)12-16-7-5-15(6-8-16)9-10-18(2,3)21/h5-8,11,13-14,21H,9-10,12H2,1-4H3
• InChIKey: NQOGZIMYEPYVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[1-(1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1302879
• LogD (pH = 7.4): 2.881676
• Log P: 3.5099547
• 摩尔折射率: 93.8535 cm^3
• 极化性: 36.33652 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 2.77
• LOG S: -2.88
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 7