N-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 389872
• 分子式: C14H19FN2O3
• 平均质量: 282.3106632
• 单一同位素质量: 282.1379707
• SMILES: C(=O)(N1C(CCO)CCC1)Nc1cc(ccc1OC)F
• Canonical SMILES: OCCC1CCCN1C(=O)Nc1cc(F)ccc1OC
• InChI: InChI=1S/C14H19FN2O3/c1-20-13-5-4-10(15)9-12(13)16-14(19)17-7-2-3-11(17)6-8-18/h4-5,9,11,18H,2-3,6-8H2,1H3,(H,16,19)
• InChIKey: WOWMQGXGPRJACJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• 别名: N-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.570926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1452154
• LogD (pH = 7.4): 1.1451879
• Log P: 1.1452157
• 摩尔折射率: 74.4396 cm^3
• 极化性: 27.700426 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4