1-[2-(cyclohexylsulfanyl)ethyl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 778408
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCCSC1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCSC1CCCCC1
• InChI: InChI=1S/C20H31N3O2S/c24-20(21-10-15-26-19-4-2-1-3-5-19)22-18-8-6-17(7-9-18)16-23-11-13-25-14-12-23/h6-9,19H,1-5,10-16H2,(H2,21,22,24)
• InChIKey: UYLKLBFFHJGWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylsulfanyl)ethyl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 1-[2-(cyclohexylsulfanyl)ethyl]-3-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(cyclohexylthio)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.566561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8526863
• LogD (pH = 7.4): 3.1026876
• Log P: 3.2080667
• 摩尔折射率: 110.3501 cm^3
• 极化性: 42.26077 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7