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

• ChemBase编号: 372279
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N(CC(COc1c(cc(cc1)CNCC1CCCCC1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCC2CCCCC2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H38N2O3/c1-17(2)24(3)15-20(25)16-27-21-11-10-19(12-22(21)26-4)14-23-13-18-8-6-5-7-9-18/h10-12,17-18,20,23,25H,5-9,13-16H2,1-4H3
• InChIKey: WBVAKMHCTZBMPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.031487
• LogD (pH = 7.4): -0.77941775
• Log P: 3.492228
• 摩尔折射率: 111.1264 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -2.94
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9