1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 387611
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1cccnc1
• InChI: InChI=1S/C26H33N3O3/c1-29(18-22-7-4-3-5-8-22)19-24(30)20-32-26-15-23(10-11-25(26)31-2)17-28-14-12-21-9-6-13-27-16-21/h3-11,13,15-16,24,28,30H,12,14,17-20H2,1-2H3
• InChIKey: JDEZKHVRPFEFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyridin-3-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(3-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9682865
• LogD (pH = 7.4): -0.104679614
• Log P: 3.1244967
• 摩尔折射率: 128.0373 cm^3
• 极化性: 50.150795 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.18
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12