1-({1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea

• ChemBase编号: 844271
• 分子式: C16H23F2N3O2
• 平均质量: 327.3695264
• 单一同位素质量: 327.17583343
• SMILES: c1(c(c(CN2CC(CNC(=O)NCC)CC2)ccc1OC)F)F
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C16H23F2N3O2/c1-3-19-16(22)20-8-11-6-7-21(9-11)10-12-4-5-13(23-2)15(18)14(12)17/h4-5,11H,3,6-10H2,1-2H3,(H2,19,20,22)
• InChIKey: AQUHZZHLXLGALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• IUPAC传统名: 1-({1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• 别名: N-{[1-(2,3-difluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 13.650229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3585284
• LogD (pH = 7.4): 1.1507398
• Log P: 1.3769269
• 摩尔折射率: 84.7625 cm^3
• 极化性: 31.970316 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.71
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6