1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 714999
• 分子式: C17H25ClFN3O2
• 平均质量: 357.8507032
• 单一同位素质量: 357.16193296
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1cc(C)c(cc1Cl)F)CC1CCCO1)C
• InChI: InChI=1S/C17H25ClFN3O2/c1-12-9-16(14(18)10-15(12)19)20-17(23)22(7-6-21(2)3)11-13-5-4-8-24-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,23)
• InChIKey: TUEFKCDBDJRKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.205064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1691029
• LogD (pH = 7.4): 1.9247082
• Log P: 3.0221643
• 摩尔折射率: 95.7273 cm^3
• 极化性: 35.93126 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6