1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol

• ChemBase编号: 716598
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC1CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCC1CCCCC1)O)CC
• InChI: InChI=1S/C22H38N2O3/c1-4-24(5-2)16-20(25)17-27-21-12-11-19(13-22(21)26-3)15-23-14-18-9-7-6-8-10-18/h11-13,18,20,23,25H,4-10,14-17H2,1-3H3
• InChIKey: QAVCHQUDILLAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)propan-2-ol
• 别名: 1-(4-{[(cyclohexylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(diethylamino)-2-propanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0883584
• LogD (pH = 7.4): -0.83132505
• Log P: 3.4324608
• 摩尔折射率: 111.4562 cm^3
• 极化性: 44.092865 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 12

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.15
• LOG S: -2.91
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8