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

• ChemBase编号: 614661
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: C1(CC1)(C(NCC(COc1c(cc(cc1)C)C)O)C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(C1(C)CC1)C
• InChI: InChI=1S/C17H27NO2/c1-12-5-6-16(13(2)9-12)20-11-15(19)10-18-14(3)17(4)7-8-17/h5-6,9,14-15,18-19H,7-8,10-11H2,1-4H3
• InChIKey: DJEBNHZETASRGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21911517
• LogD (pH = 7.4): 1.0995703
• Log P: 3.422832
• 摩尔折射率: 82.0494 cm^3
• 极化性: 32.533478 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.24
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7