N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 579738
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: c1(c(c(CNC(=O)C2CN(CC2)CCOC)ccc1OC)F)F
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C16H22F2N2O3/c1-22-8-7-20-6-5-12(10-20)16(21)19-9-11-3-4-13(23-2)15(18)14(11)17/h3-4,12H,5-10H2,1-2H3,(H,19,21)
• InChIKey: FYCFMKHNWPIVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.991966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0640075
• LogD (pH = 7.4): -0.53541964
• Log P: 1.1965826
• 摩尔折射率: 82.886 cm^3
• 极化性: 31.553297 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7