1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase编号: 476601
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC(C)(C)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC(C)(C)C)O)CC
• InChI: InChI=1S/C19H34N2O3/c1-7-21(8-2)13-16(22)14-24-17-10-9-15(11-18(17)23-6)12-20-19(3,4)5/h9-11,16,20,22H,7-8,12-14H2,1-6H3
• InChIKey: GBGCARXXPAKKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• 别名: 1-{4-[(tert-butylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

理论计算性质

Provided by Chembridge

• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -1.71

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.079099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.133896
• LogD (pH = 7.4): -1.7356242
• Log P: 2.3721373
• 摩尔折射率: 99.5168 cm^3
• 极化性: 39.294132 Å^3
• 极化表面积: 53.96 Å^2