1-(2,4-dimethylphenoxy)-3-{[1-(1-methylcyclopropyl)propan-2-yl]amino}propan-2-ol

• ChemBase编号: 641250
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: C1(CC1)(CC(NCC(COc1c(cc(cc1)C)C)O)C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(CC1(C)CC1)C
• InChI: InChI=1S/C18H29NO2/c1-13-5-6-17(14(2)9-13)21-12-16(20)11-19-15(3)10-18(4)7-8-18/h5-6,9,15-16,19-20H,7-8,10-12H2,1-4H3
• InChIKey: NXUOFEBMOXRXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenoxy)-3-{[1-(1-methylcyclopropyl)propan-2-yl]amino}propan-2-ol
• IUPAC传统名: 1-(2,4-dimethylphenoxy)-3-{[1-(1-methylcyclopropyl)propan-2-yl]amino}propan-2-ol
• 别名: 1-(2,4-dimethylphenoxy)-3-{[1-methyl-2-(1-methylcyclopropyl)ethyl]amino}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.088238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49834928
• LogD (pH = 7.4): 1.2786552
• Log P: 3.7114933
• 摩尔折射率: 86.8044 cm^3
• 极化性: 34.378094 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -3.79
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8