3-(2-methoxyethyl)-3-(oxolan-2-ylmethyl)-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 477620
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(CC1OCCC1)CCOC)Nc1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)/C=C/c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C22H27N3O3/c1-27-15-13-25(17-21-9-5-14-28-21)22(26)24-20-8-4-6-18(16-20)10-11-19-7-2-3-12-23-19/h2-4,6-8,10-12,16,21H,5,9,13-15,17H2,1H3,(H,24,26)/b11-10+
• InChIKey: WQPJZRROVHWTMC-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-(oxolan-2-ylmethyl)-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-(oxolan-2-ylmethyl)-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-(2-methoxyethyl)-N'-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.280078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.994274
• LogD (pH = 7.4): 3.0514219
• Log P: 3.052206
• 摩尔折射率: 111.5401 cm^3
• 极化性: 42.17291 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8