3-(oxolan-2-ylmethyl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 658962
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1ccc(cc1)OCCc1ncccc1)NCC1OCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCCc1ccccn1)NCC1CCCO1
• InChI: InChI=1S/C19H23N3O3/c23-19(21-14-18-5-3-12-24-18)22-16-6-8-17(9-7-16)25-13-10-15-4-1-2-11-20-15/h1-2,4,6-9,11,18H,3,5,10,12-14H2,(H2,21,22,23)
• InChIKey: VFLFMCWOEYYIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-[4-(2-pyridin-2-ylethoxy)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• 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
• Acid pKa: 14.196383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9993328
• LogD (pH = 7.4): 2.1842802
• Log P: 2.1872897
• 摩尔折射率: 95.8452 cm^3
• 极化性: 36.654083 Å^3

Provided by Chembridge

• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.36