methyl 3-cyclohexaneamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate

• ChemBase编号: 482101
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1ccc(N2CCOCC2)cc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc(cc2)N2CCOCC2)cc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C27H33N3O5/c1-34-27(33)22-15-19(16-23(17-22)29-26(32)20-5-3-2-4-6-20)18-28-25(31)21-7-9-24(10-8-21)30-11-13-35-14-12-30/h7-10,15-17,20H,2-6,11-14,18H2,1H3,(H,28,31)(H,29,32)
• InChIKey: NABDTYVAICNTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexaneamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• IUPAC传统名: methyl 3-cyclohexaneamido-5-({[4-(morpholin-4-yl)phenyl]formamido}methyl)benzoate
• 别名: methyl 3-[(cyclohexylcarbonyl)amino]-5-({[4-(4-morpholinyl)benzoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.5466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.016267
• LogD (pH = 7.4): 4.016268
• Log P: 4.0162683
• 摩尔折射率: 136.2393 cm^3
• 极化性: 50.85632 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 4.33
• LOG S: -7.07
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7