1-(3-chloro-2-propoxyphenyl)-3-methyl-3-(oxolan-3-ylmethyl)urea

• ChemBase编号: 362557
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(Nc1c(c(Cl)ccc1)OCCC)N(CC1COCC1)C
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)N(CC1COCC1)C
• InChI: InChI=1S/C16H23ClN2O3/c1-3-8-22-15-13(17)5-4-6-14(15)18-16(20)19(2)10-12-7-9-21-11-12/h4-6,12H,3,7-11H2,1-2H3,(H,18,20)
• InChIKey: LBLWVFORZCCFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-propoxyphenyl)-3-methyl-3-(oxolan-3-ylmethyl)urea
• IUPAC传统名: 1-(3-chloro-2-propoxyphenyl)-3-methyl-3-(oxolan-3-ylmethyl)urea
• 别名: N'-(3-chloro-2-propoxyphenyl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.734239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6692412
• LogD (pH = 7.4): 2.6692224
• Log P: 2.6692414
• 摩尔折射率: 88.5254 cm^3
• 极化性: 33.637955 Å^3
• 极化表面积: 50.8 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: 2.91
• LOG S: -4.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6