3-{2-[cyclopentyl(methyl)amino]ethyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 377386
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: C(=O)(Nc1cc(SC)ccc1)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N(CCN(C1CCCC1)C)C
• InChI: InChI=1S/C17H27N3OS/c1-19(15-8-4-5-9-15)11-12-20(2)17(21)18-14-7-6-10-16(13-14)22-3/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3,(H,18,21)
• InChIKey: ULUMOGNDTKLDFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[cyclopentyl(methyl)amino]ethyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{2-[cyclopentyl(methyl)amino]ethyl}-3-methyl-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N-methyl-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.2136755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.023814198
• LogD (pH = 7.4): 1.3532791
• Log P: 3.3263264
• 摩尔折射率: 96.5823 cm^3
• 极化性: 36.760555 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.24
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6