3-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methoxyphenoxy)phenyl]urea

• ChemBase编号: 449626
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(Nc1ccc(Oc2c(OC)cccc2)cc1)NCC1OCCOC1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)NC(=O)NCC1COCCO1
• InChI: InChI=1S/C19H22N2O5/c1-23-17-4-2-3-5-18(17)26-15-8-6-14(7-9-15)21-19(22)20-12-16-13-24-10-11-25-16/h2-9,16H,10-13H2,1H3,(H2,20,21,22)
• InChIKey: NTWYFCGWOYYNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methoxyphenoxy)phenyl]urea
• IUPAC传统名: 3-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methoxyphenoxy)phenyl]urea
• 别名: N-(1,4-dioxan-2-ylmethyl)-N'-[4-(2-methoxyphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.03585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2379937
• LogD (pH = 7.4): 2.2379937
• Log P: 2.2379937
• 摩尔折射率: 96.9866 cm^3
• 极化性: 37.23543 Å^3
• 极化表面积: 78.05 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 6