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

• ChemBase编号: 681600
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1ccc(OCC2OCCCC2)cc1)NCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c23-19(21-13-15-4-3-10-20-12-15)22-16-6-8-17(9-7-16)25-14-18-5-1-2-11-24-18/h3-4,6-10,12,18H,1-2,5,11,13-14H2,(H2,21,22,23)
• InChIKey: ADUSNLCHSUVXSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2408795
• LogD (pH = 7.4): 2.3123608
• Log P: 2.3133738
• 摩尔折射率: 96.269 cm^3
• 极化性: 36.72698 Å^3
• 极化表面积: 72.48 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: 1.43
• LOG S: -1.61
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6