1-[2-(2,3-dihydro-1H-isoindol-2-ylmethyl)-4-methoxyphenoxy]-3-(dimethylamino)propan-2-ol

• ChemBase编号: 528601
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(Cc2c(OCC(CN(C)C)O)ccc(c2)OC)Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CN1Cc2c(C1)cccc2)OCC(CN(C)C)O
• InChI: InChI=1S/C21H28N2O3/c1-22(2)14-19(24)15-26-21-9-8-20(25-3)10-18(21)13-23-11-16-6-4-5-7-17(16)12-23/h4-10,19,24H,11-15H2,1-3H3
• InChIKey: ZOBYSPIEMKYXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dihydro-1H-isoindol-2-ylmethyl)-4-methoxyphenoxy]-3-(dimethylamino)propan-2-ol
• IUPAC传统名: 1-[2-(1,3-dihydroisoindol-2-ylmethyl)-4-methoxyphenoxy]-3-(dimethylamino)propan-2-ol
• 别名: 1-[2-(1,3-dihydro-2H-isoindol-2-ylmethyl)-4-methoxyphenoxy]-3-(dimethylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.864995
• LogD (pH = 7.4): 1.051629
• Log P: 2.46331
• 摩尔折射率: 104.6759 cm^3
• 极化性: 40.787117 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.56
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8