3-(4-chloro-2,5-dimethoxyphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 784149
• 分子式: C16H23ClN2O4
• 平均质量: 342.81782
• 单一同位素质量: 342.13463491
• SMILES: C(=O)(Nc1cc(c(cc1OC)Cl)OC)N(CC1OCCCC1)C
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N(CC1CCCCO1)C)OC
• InChI: InChI=1S/C16H23ClN2O4/c1-19(10-11-6-4-5-7-23-11)16(20)18-13-9-14(21-2)12(17)8-15(13)22-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,20)
• InChIKey: VKZHSTLBZGIRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2,5-dimethoxyphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 3-(4-chloro-2,5-dimethoxyphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
• 别名: N'-(4-chloro-2,5-dimethoxyphenyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.679277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4766223
• LogD (pH = 7.4): 2.476601
• Log P: 2.4766226
• 摩尔折射率: 89.978 cm^3
• 极化性: 34.348957 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.26
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5