benzyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate

• ChemBase编号: 161568
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(ccc2c(c1)c(c[nH]2)CCNC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C18H18N2O3/c21-15-6-7-17-16(10-15)14(11-20-17)8-9-19-18(22)23-12-13-4-2-1-3-5-13/h1-7,10-11,20-21H,8-9,12H2,(H,19,22)
• InChIKey: OFYSKCJCRYHZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
• IUPAC传统名: benzyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
• 别名: [2-(5-Hydroxy-1H-indol-3-yl)ethyl]carbamic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl Serotonin; Benzyl[2-(5-hydroxyindol-3-yl)-ethyl]carbamate

登记号

• CAS号: 53157-50-9
• PubChem SID: 162255703
• PubChem CID: 11012341

理论计算性质

• Acid pKa: 9.556518
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.3454452
• LogD (pH = 7.4): 3.3424835
• Log P: 3.345483
• 摩尔折射率: 88.0338 cm^3
• 极化性: 34.99369 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Brown Solid