1-[4-(1H-imidazol-4-yl)phenyl]-3-[2-(morpholin-4-yl)ethyl]urea

• ChemBase编号: 719117
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(c2ccc(NC(=O)NCCN3CCOCC3)cc2)c[nH]c1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc[nH]c1)NCCN1CCOCC1
• InChI: InChI=1S/C16H21N5O2/c22-16(18-5-6-21-7-9-23-10-8-21)20-14-3-1-13(2-4-14)15-11-17-12-19-15/h1-4,11-12H,5-10H2,(H,17,19)(H2,18,20,22)
• InChIKey: JQXQNGTWHVPKGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0957775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40206304
• LogD (pH = 7.4): 0.778113
• Log P: 0.8158364
• 摩尔折射率: 89.307 cm^3
• 极化性: 34.800556 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5