3-(3-chloro-4-propoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea

• ChemBase编号: 839282
• 分子式: C16H23ClN2O4
• 平均质量: 342.81782
• 单一同位素质量: 342.13463491
• SMILES: C(=O)(N(CC1OCCOC1)C)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N(CC1COCCO1)C
• InChI: InChI=1S/C16H23ClN2O4/c1-3-6-23-15-5-4-12(9-14(15)17)18-16(20)19(2)10-13-11-21-7-8-22-13/h4-5,9,13H,3,6-8,10-11H2,1-2H3,(H,18,20)
• InChIKey: KDAPWZMSBLJSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-4-propoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• IUPAC传统名: 3-(3-chloro-4-propoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
• 别名: N'-(3-chloro-4-propoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.695131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4447577
• LogD (pH = 7.4): 2.4447575
• Log P: 2.4447577
• 摩尔折射率: 89.7199 cm^3
• 极化性: 34.363194 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.9
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6