1-[5-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 734908
• 分子式: C25H36FN3O3
• 平均质量: 445.5700432
• 单一同位素质量: 445.27407025
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2cc(c(cc2)C)F)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNCc1ccc(c(c1)F)C
• InChI: InChI=1S/C25H36FN3O3/c1-19-5-6-20(13-23(19)26)15-27-16-21-7-8-24(31-3)25(14-21)32-18-22(30)17-29-10-4-9-28(2)11-12-29/h5-8,13-14,22,27,30H,4,9-12,15-18H2,1-3H3
• InChIKey: SHSHEEHIFINXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(3-fluoro-4-methylphenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-(5-{[(3-fluoro-4-methylbenzyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3713658
• LogD (pH = 7.4): -0.11109986
• Log P: 2.8922374
• 摩尔折射率: 126.9997 cm^3
• 极化性: 49.254402 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.51
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9