1-(diethylamino)-3-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 686587
• 分子式: C23H33FN2O3
• 平均质量: 404.5181232
• 单一同位素质量: 404.24752115
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCc1cc(F)ccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1cccc(c1)F)O)CC
• InChI: InChI=1S/C23H33FN2O3/c1-4-26(5-2)16-21(27)17-29-22-10-9-19(14-23(22)28-3)15-25-12-11-18-7-6-8-20(24)13-18/h6-10,13-14,21,25,27H,4-5,11-12,15-17H2,1-3H3
• InChIKey: SPNCGRYXOZPYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.013829
• LogD (pH = 7.4): -0.49249375
• Log P: 3.4740138
• 摩尔折射率: 115.2952 cm^3
• 极化性: 44.774094 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.31
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9