3-[1-(cyclohex-1-en-1-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 441687
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(NC(C1=CCCCC1)C)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C20H29N3O2/c1-16(18-5-3-2-4-6-18)21-20(24)22-19-9-7-17(8-10-19)15-23-11-13-25-14-12-23/h5,7-10,16H,2-4,6,11-15H2,1H3,(H2,21,22,24)
• InChIKey: HCMSCURGZCRWNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6719453
• LogD (pH = 7.4): 2.9218612
• Log P: 3.0272155
• 摩尔折射率: 103.0484 cm^3
• 极化性: 38.957977 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5