3-[3-(1H-imidazol-1-yl)propyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea

• ChemBase编号: 346643
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(C(=O)COc2cc(NC(=O)NCCCn3cncc3)ccc2)CCOCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OCC(=O)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C19H25N5O4/c25-18(24-9-11-27-12-10-24)14-28-17-4-1-3-16(13-17)22-19(26)21-5-2-7-23-8-6-20-15-23/h1,3-4,6,8,13,15H,2,5,7,9-12,14H2,(H2,21,22,26)
• InChIKey: ABPURUXTDCAGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-yl)propyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• IUPAC传统名: 3-[3-(imidazol-1-yl)propyl]-1-{3-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}urea
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N'-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.155796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72264165
• LogD (pH = 7.4): -0.25847158
• Log P: -0.18980552
• 摩尔折射率: 104.5382 cm^3
• 极化性: 39.39246 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.6
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 8