1-(2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 827926
• 分子式: C23H38N4O4
• 平均质量: 434.57222
• 单一同位素质量: 434.28930572
• SMILES: C1(=O)N(CCN1)CCNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCNC2=O)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C23H38N4O4/c1-26(19-6-4-3-5-7-19)16-20(28)17-31-21-9-8-18(14-22(21)30-2)15-24-10-12-27-13-11-25-23(27)29/h8-9,14,19-20,24,28H,3-7,10-13,15-17H2,1-2H3,(H,25,29)
• InChIKey: PZDOCTGWZLXXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]amino}ethyl)imidazolidin-2-one
• 别名: 1-{2-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxybenzyl)amino]ethyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.5028515
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0077596
• LogD (pH = 7.4): -2.32707
• Log P: 1.3679767
• 摩尔折射率: 121.1229 cm^3
• 极化性: 47.551785 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.03
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11