1-ethyl-3-[2-(oxolan-2-ylmethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 672518
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccccc1OCC1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O3/c1-2-23(14-16-9-11-21-12-10-16)20(24)22-18-7-3-4-8-19(18)26-15-17-6-5-13-25-17/h3-4,7-12,17H,2,5-6,13-15H2,1H3,(H,22,24)
• InChIKey: YBUHVKHCIWGOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(oxolan-2-ylmethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-[2-(oxolan-2-ylmethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea
• 别名: N-ethyl-N-(pyridin-4-ylmethyl)-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.853252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3396978
• LogD (pH = 7.4): 2.4476552
• Log P: 2.449289
• 摩尔折射率: 101.3133 cm^3
• 极化性: 38.56843 Å^3
• 极化表面积: 63.69 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: 1.5
• LOG S: -1.77
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7