1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 774989
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(Nc1ccc(OCC2OCCCC2)cc1)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCCc1cccnc1
• InChI: InChI=1S/C20H25N3O3/c24-20(22-12-10-16-4-3-11-21-14-16)23-17-6-8-18(9-7-17)26-15-19-5-1-2-13-25-19/h3-4,6-9,11,14,19H,1-2,5,10,12-13,15H2,(H2,22,23,24)
• InChIKey: BSKDZBTXNUPJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(pyridin-3-yl)ethyl]urea
• 别名: N-(2-pyridin-3-ylethyl)-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.207655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5111444
• LogD (pH = 7.4): 2.6007295
• Log P: 2.602035
• 摩尔折射率: 101.024 cm^3
• 极化性: 38.56841 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 1.85
• LOG S: -2.07
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7