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

• ChemBase编号: 441631
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H34N2O4/c1-17-23(27-24(32-17)21-3-5-22(6-4-21)25(30)31-2)15-28(7-8-29)16-26-12-18-9-19(13-26)11-20(10-18)14-26/h3-6,18-20,29H,7-16H2,1-2H3
• InChIKey: ZTUBPTYKUPMLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2449921
• LogD (pH = 7.4): 3.0189984
• Log P: 3.901602
• 摩尔折射率: 133.5413 cm^3
• 极化性: 48.507866 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: 4.73
• LOG S: -4.26
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 8