2-hydroxy-3-(2-methylphenoxy)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

• ChemBase编号: 655507
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: n1c(csc1)CCNC(=O)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCCc1cscn1
• InChI: InChI=1S/C15H18N2O3S/c1-11-4-2-3-5-14(11)20-8-13(18)15(19)16-7-6-12-9-21-10-17-12/h2-5,9-10,13,18H,6-8H2,1H3,(H,16,19)
• InChIKey: YLMQGCJIKCSXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-methylphenoxy)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• IUPAC传统名: 2-hydroxy-3-(2-methylphenoxy)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
• 别名: 2-hydroxy-3-(2-methylphenoxy)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.9

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.386885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4470285
• LogD (pH = 7.4): 1.4473094
• Log P: 1.4473175
• 摩尔折射率: 80.4017 cm^3
• 极化性: 31.210419 Å^3
• 极化表面积: 71.45 Å^2