3-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-1-(1,4-dioxan-2-ylmethyl)urea

• ChemBase编号: 382514
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(Nc1c(CN(C2CCCCC2)C)cccc1)NCC1OCCOC1
• Canonical SMILES: O=C(Nc1ccccc1CN(C1CCCCC1)C)NCC1COCCO1
• InChI: InChI=1S/C20H31N3O3/c1-23(17-8-3-2-4-9-17)14-16-7-5-6-10-19(16)22-20(24)21-13-18-15-25-11-12-26-18/h5-7,10,17-18H,2-4,8-9,11-15H2,1H3,(H2,21,22,24)
• InChIKey: IIHAPRLOMAPXLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6777097
• LogD (pH = 7.4): 0.77174634
• Log P: 2.6360452
• 摩尔折射率: 103.8395 cm^3
• 极化性: 39.89264 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.64
• LOG S: -4.09
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6