3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[(2S)-2-hydroxy-2-phenylethyl]urea

• ChemBase编号: 618398
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NC[C@H](c2ccccc2)O)c(cc1)Cl
• Canonical SMILES: O[C@@H](c1ccccc1)CNC(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C20H22ClN3O3/c21-16-9-8-15(19(26)24-10-4-5-11-24)12-17(16)23-20(27)22-13-18(25)14-6-2-1-3-7-14/h1-3,6-9,12,18,25H,4-5,10-11,13H2,(H2,22,23,27)/t18-/m1/s1
• InChIKey: XMCLCHARCODBAC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[(2S)-2-hydroxy-2-phenylethyl]urea
• IUPAC传统名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[(2S)-2-hydroxy-2-phenylethyl]urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-[(2S)-2-hydroxy-2-phenylethyl]urea

理论计算性质

JChem

• Acid pKa: 12.017868
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5030591
• LogD (pH = 7.4): 2.5030496
• Log P: 2.5030594
• 摩尔折射率: 106.2871 cm^3
• 极化性: 39.776184 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.87
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5