ethyl 2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 790237
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(Nc1ccc(CC(=O)OCC)cc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C17H24N2O4/c1-2-23-16(21)11-12-3-5-13(6-4-12)18-17(22)19-14-7-9-15(20)10-8-14/h3-6,14-15,20H,2,7-11H2,1H3,(H2,18,19,22)/t14-,15-
• InChIKey: MGXNABZNQYTYFU-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl [4-({[(trans-4-hydroxycyclohexyl)amino]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• LogD (pH = 7.4): 1.6540887
• Log P: 1.654089
• 摩尔折射率: 88.0034 cm^3
• 极化性: 33.59496 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.540685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.654089

Provided by Chembridge

• Log P: 1.74
• LOG S: -3.02
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3