methyl 4-(4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 603213
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)C(=O)OC)Cc1cccs1
• InChI: InChI=1S/C20H22N2O4S/c1-14-18(13-22(9-10-23)12-17-4-3-11-27-17)21-19(26-14)15-5-7-16(8-6-15)20(24)25-2/h3-8,11,23H,9-10,12-13H2,1-2H3
• InChIKey: JCMHYHXCXQKDTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(2-hydroxyethyl)(2-thienylmethyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4612789
• LogD (pH = 7.4): 2.9200218
• Log P: 3.113067
• 摩尔折射率: 114.8593 cm^3
• 极化性: 40.53628 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.08
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8