1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 694529
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(Nc1ccc(OCc2occc2)cc1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O4/c22-18(19-7-8-21-9-12-23-13-10-21)20-15-3-5-16(6-4-15)25-14-17-2-1-11-24-17/h1-6,11H,7-10,12-14H2,(H2,19,20,22)
• InChIKey: QETFZISRSFGVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea
• IUPAC传统名: 1-[4-(furan-2-ylmethoxy)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea
• 别名: N-[4-(2-furylmethoxy)phenyl]-N'-(2-morpholin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.18723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76023704
• LogD (pH = 7.4): 1.5024406
• Log P: 1.5282793
• 摩尔折射率: 95.0547 cm^3
• 极化性: 36.03702 Å^3
• 极化表面积: 75.97 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.85
• 极化表面积: 75.97 Å^2
• 可自由旋转的化学键: 7