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

• ChemBase编号: 550630
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)Nc1ccc(c(c1)F)C)C
• InChI: InChI=1S/C17H26FN3O/c1-13-8-9-14(12-16(13)18)19-17(22)21(3)11-10-20(2)15-6-4-5-7-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,19,22)
• InChIKey: GAHHCJZIYUUVOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.271893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.004091941
• LogD (pH = 7.4): 1.3811853
• Log P: 3.3542325
• 摩尔折射率: 89.081 cm^3
• 极化性: 33.294456 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5