1-[(2-ethoxypyridin-3-yl)methyl]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 473927
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N(c2cc(NC(=O)NCc3c(nccc3)OCC)ccc2)CCN1C
• Canonical SMILES: CCOc1ncccc1CNC(=O)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-3-27-17-14(6-5-9-20-17)13-21-18(25)22-15-7-4-8-16(12-15)24-11-10-23(2)19(24)26/h4-9,12H,3,10-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: MPNWGYZPKFYWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethoxypyridin-3-yl)methyl]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(2-ethoxypyridin-3-yl)methyl]-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.245458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4449289
• LogD (pH = 7.4): 1.4455315
• Log P: 1.4455397
• 摩尔折射率: 102.9554 cm^3
• 极化性: 38.39312 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6