1-[4-(4-chlorophenoxy)phenyl]-3-methyl-3-(oxan-4-yl)urea

• ChemBase编号: 366986
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N(C1CCOCC1)C)Nc1ccc(Oc2ccc(Cl)cc2)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl)C1CCOCC1
• InChI: InChI=1S/C19H21ClN2O3/c1-22(16-10-12-24-13-11-16)19(23)21-15-4-8-18(9-5-15)25-17-6-2-14(20)3-7-17/h2-9,16H,10-13H2,1H3,(H,21,23)
• InChIKey: WXPAHIDSEQKLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenoxy)phenyl]-3-methyl-3-(oxan-4-yl)urea
• IUPAC传统名: 1-[4-(4-chlorophenoxy)phenyl]-3-methyl-3-(oxan-4-yl)urea
• 别名: N'-[4-(4-chlorophenoxy)phenyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.889618
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3902807
• LogD (pH = 7.4): 3.3902805
• Log P: 3.3902807
• 摩尔折射率: 98.9122 cm^3
• 极化性: 37.711014 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.7
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4