methyl 3-({[(2-hydroxyadamantan-2-yl)methyl]carbamoyl}amino)-4-methoxybenzoate

• ChemBase编号: 547879
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C1(C2CC3CC1CC(C2)C3)(CNC(=O)Nc1cc(C(=O)OC)ccc1OC)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCC1(O)C2CC3CC1CC(C2)C3)OC
• InChI: InChI=1S/C21H28N2O5/c1-27-18-4-3-14(19(24)28-2)10-17(18)23-20(25)22-11-21(26)15-6-12-5-13(8-15)9-16(21)7-12/h3-4,10,12-13,15-16,26H,5-9,11H2,1-2H3,(H2,22,23,25)
• InChIKey: UIIHSSJMILGZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[(2-hydroxyadamantan-2-yl)methyl]carbamoyl}amino)-4-methoxybenzoate
• IUPAC传统名: methyl 3-({[(2-hydroxyadamantan-2-yl)methyl]carbamoyl}amino)-4-methoxybenzoate
• 别名: methyl 3-[({[(2-hydroxy-2-adamantyl)methyl]amino}carbonyl)amino]-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.777759
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3563614
• LogD (pH = 7.4): 2.3563445
• Log P: 2.3563616
• 摩尔折射率: 104.615 cm^3
• 极化性: 40.17547 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.4
• LOG S: -4.94
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6