1-[benzyl(methyl)amino]-3-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 787159
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(CC(OCC1)(C)C)Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C24H34N2O3/c1-24(2)19-26(13-14-29-24)16-21-9-11-23(12-10-21)28-18-22(27)17-25(3)15-20-7-5-4-6-8-20/h4-12,22,27H,13-19H2,1-3H3
• InChIKey: XDKDXRGTQZWGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-{4-[(2,2-dimethylmorpholin-4-yl)methyl]phenoxy}propan-2-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.079033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.382551
• LogD (pH = 7.4): 1.9103744
• Log P: 3.3484054
• 摩尔折射率: 117.7896 cm^3
• 极化性: 46.34269 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.09
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9