1-[(3,3-dimethylbutan-2-yl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol

• ChemBase编号: 665448
• 分子式: C17H29NO2
• 平均质量: 279.41766
• 单一同位素质量: 279.21982917
• SMILES: c1(c(OCC(CNC(C(C)(C)C)C)O)ccc(c1)C)C
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(C(C)(C)C)C
• InChI: InChI=1S/C17H29NO2/c1-12-7-8-16(13(2)9-12)20-11-15(19)10-18-14(3)17(4,5)6/h7-9,14-15,18-19H,10-11H2,1-6H3
• InChIKey: OCBSYVLVUYVYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,3-dimethylbutan-2-yl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol
• IUPAC传统名: 1-[(3,3-dimethylbutan-2-yl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol
• 别名: 1-(2,4-dimethylphenoxy)-3-[(1,2,2-trimethylpropyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.088181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67447186
• LogD (pH = 7.4): 1.467368
• Log P: 3.886558
• 摩尔折射率: 83.8516 cm^3
• 极化性: 33.26827 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: 3.9
• LOG S: -3.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7