1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 367448
• 分子式: C25H42N2O3
• 平均质量: 418.61258
• 单一同位素质量: 418.31954321
• SMILES: c1(c(OCC(CN(C2CCCCC2)C)O)cccc1)CN(CCC1CCOCC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN(CCC1CCOCC1)C
• InChI: InChI=1S/C25H42N2O3/c1-26(15-12-21-13-16-29-17-14-21)18-22-8-6-7-11-25(22)30-20-24(28)19-27(2)23-9-4-3-5-10-23/h6-8,11,21,23-24,28H,3-5,9-10,12-20H2,1-2H3
• InChIKey: LTWNDJXSVFBICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7639909
• LogD (pH = 7.4): 0.020679666
• Log P: 3.7329533
• 摩尔折射率: 124.0312 cm^3
• 极化性: 48.90729 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.98
• LOG S: -2.89
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11