(5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 509512
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(C1CC1)(Cc1nccs1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(C1CC1)Cc1nccs1
• InChI: InChI=1S/C18H24N2O2S/c1-13(2)22-17-6-3-14(9-15(17)12-21)10-20(16-4-5-16)11-18-19-7-8-23-18/h3,6-9,13,16,21H,4-5,10-12H2,1-2H3
• InChIKey: LAHCOMJXDGYGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-isopropoxyphenyl)methanol
• 别名: (5-{[cyclopropyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-isopropoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4814515
• LogD (pH = 7.4): 2.6096494
• Log P: 2.6850014
• 摩尔折射率: 93.4064 cm^3
• 极化性: 36.35303 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 8