1-(2-chloro-6-methylphenyl)-3-cyclopentyl-3-[2-(dimethylamino)ethyl]urea

• ChemBase编号: 744486
• 分子式: C17H26ClN3O
• 平均质量: 323.86084
• 单一同位素质量: 323.17644015
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N(CCN(C)C)C1CCCC1
• Canonical SMILES: CN(CCN(C(=O)Nc1c(C)cccc1Cl)C1CCCC1)C
• InChI: InChI=1S/C17H26ClN3O/c1-13-7-6-10-15(18)16(13)19-17(22)21(12-11-20(2)3)14-8-4-5-9-14/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: PWQFZYIYLZJXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-methylphenyl)-3-cyclopentyl-3-[2-(dimethylamino)ethyl]urea
• IUPAC传统名: 1-(2-chloro-6-methylphenyl)-3-cyclopentyl-3-[2-(dimethylamino)ethyl]urea
• 别名: N'-(2-chloro-6-methylphenyl)-N-cyclopentyl-N-[2-(dimethylamino)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.133287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96284175
• LogD (pH = 7.4): 2.718506
• Log P: 3.8155751
• 摩尔折射率: 93.6694 cm^3
• 极化性: 35.51452 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: 3.6
• LOG S: -4.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5