3-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-1-phenylurea

• ChemBase编号: 780441
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(c[nH]c1)CN1CC(OCC1)CCNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NCCC1OCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H23N5O2/c23-17(21-14-4-2-1-3-5-14)19-7-6-16-12-22(8-9-24-16)11-15-10-18-13-20-15/h1-5,10,13,16H,6-9,11-12H2,(H,18,20)(H2,19,21,23)
• InChIKey: MDXSYUIHTIRMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-1-phenylurea
• IUPAC传统名: 3-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-1-phenylurea
• 别名: N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 12.826406
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10326291
• LogD (pH = 7.4): 0.67156553
• Log P: 0.70843256
• 摩尔折射率: 93.1688 cm^3
• 极化性: 35.29629 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6