3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-(2-fluoro-4-methylphenyl)urea

• ChemBase编号: 601646
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: C(=O)(Nc1c(cc(cc1)C)F)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C17H26FN3O/c1-4-21(3)17(9-5-6-10-17)12-19-16(22)20-15-8-7-13(2)11-14(15)18/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,19,20,22)
• InChIKey: GXSJOHKJAQYZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-(2-fluoro-4-methylphenyl)urea
• IUPAC传统名: 3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-1-(2-fluoro-4-methylphenyl)urea
• 别名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-N'-(2-fluoro-4-methylphenyl)urea

理论计算性质

JChem

• LogD (pH = 5.5): -0.008234927
• LogD (pH = 7.4): 1.1509752
• Log P: 3.310118
• 摩尔折射率: 88.8225 cm^3
• 极化性: 33.29384 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.6691475
• 质子受体: 2
• 质子供体: 2

Provided by Chembridge

• Log P: 3.35
• LOG S: -4.3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2