cyclopentyl 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 444065
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCC2(CO)CCOCC2)cc1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C20H28N2O5/c23-14-20(9-11-26-12-10-20)13-21-19(25)22-16-7-5-15(6-8-16)18(24)27-17-3-1-2-4-17/h5-8,17,23H,1-4,9-14H2,(H2,21,22,25)
• InChIKey: UEGVBWDEZKEPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: cyclopentyl 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}carbamoyl)amino]benzoate
• 别名: cyclopentyl 4-{[({[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.787008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9782821
• LogD (pH = 7.4): 1.9782804
• Log P: 1.9782821
• 摩尔折射率: 102.3992 cm^3
• 极化性: 39.07434 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7