3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-(oxan-4-yl)urea

• ChemBase编号: 831130
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NC2CCOCC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)NC1CCOCC1
• InChI: InChI=1S/C17H22ClN3O4/c18-14-2-1-12(16(22)21-5-9-25-10-6-21)11-15(14)20-17(23)19-13-3-7-24-8-4-13/h1-2,11,13H,3-10H2,(H2,19,20,23)
• InChIKey: CHBYXIAJHGFGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-(oxan-4-yl)urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.016111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74580926
• LogD (pH = 7.4): 0.7457995
• Log P: 0.74580944
• 摩尔折射率: 95.721 cm^3
• 极化性: 35.832474 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3