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

• ChemBase编号: 827717
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: n1c(noc1CN(CC12CC3CC(C1)CC(C2)C3)CCO)c1ccc(C(=O)OC)cc1
• Canonical SMILES: OCCN(CC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H31N3O4/c1-30-23(29)20-4-2-19(3-5-20)22-25-21(31-26-22)14-27(6-7-28)15-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18,28H,6-15H2,1H3
• InChIKey: YWGXEYIIUDFBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6998447
• LogD (pH = 7.4): 3.4511414
• Log P: 4.042121
• 摩尔折射率: 128.457 cm^3
• 极化性: 45.884037 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.67
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8