methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase编号: 685612
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: C12(C(=O)NCc3cc(C(=O)OC)cc(NC(=O)Cc4cscc4)c3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C23CC4CC(C3)CC(C2)C4)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H30N2O4S/c1-32-24(30)21-7-20(8-22(10-21)28-23(29)9-16-2-3-33-15-16)14-27-25(31)26-11-17-4-18(12-26)6-19(5-17)13-26/h2-3,7-8,10,15,17-19H,4-6,9,11-14H2,1H3,(H,27,31)(H,28,29)
• InChIKey: VGEPSPVLNCUURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• 别名: methyl 3-{[(1-adamantylcarbonyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.481601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3769503
• LogD (pH = 7.4): 4.3769517
• Log P: 4.376952
• 摩尔折射率: 128.4358 cm^3
• 极化性: 49.00855 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -6.82
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7