1-(2-methoxyethyl)-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 685004
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2cc(NC(=O)N(Cc3cnccc3)CCOC)ccc2)C(=O)CCC1C
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)N1C(C)CCC1=O)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-16-8-9-20(26)25(16)19-7-3-6-18(13-19)23-21(27)24(11-12-28-2)15-17-5-4-10-22-14-17/h3-7,10,13-14,16H,8-9,11-12,15H2,1-2H3,(H,23,27)
• InChIKey: QRTFAPMYXWEFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.086816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4577142
• LogD (pH = 7.4): 1.5289326
• Log P: 1.5299424
• 摩尔折射率: 108.1833 cm^3
• 极化性: 40.934 Å^3
• 极化表面积: 74.77 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: 1.27
• LOG S: -1.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7