1-[4-(methylsulfanyl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase编号: 514855
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O2S/c1-24-16-6-4-15(5-7-16)19-17(22)20-18(8-2-3-9-18)14-21-10-12-23-13-11-21/h4-7H,2-3,8-14H2,1H3,(H2,19,20,22)
• InChIKey: SNRRULGONRAYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylsulfanyl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• IUPAC传统名: 1-[4-(methylsulfanyl)phenyl]-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• 别名: N-[4-(methylthio)phenyl]-N'-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

理论计算性质

JChem

• Acid pKa: 13.578607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2395627
• LogD (pH = 7.4): 2.644006
• Log P: 2.8079185
• 摩尔折射率: 100.6497 cm^3
• 极化性: 38.56102 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: 2.39
• LOG S: -3.79
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5