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

• ChemBase编号: 570248
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCc1ncccc1C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1ncccc1C
• InChI: InChI=1S/C27H35N3O3/c1-21-8-7-14-29-25(21)13-15-28-17-23-11-12-26(32-3)27(16-23)33-20-24(31)19-30(2)18-22-9-5-4-6-10-22/h4-12,14,16,24,28,31H,13,15,17-20H2,1-3H3
• InChIKey: WVWDFCKCCLKTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-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): -2.4285321
• LogD (pH = 7.4): 0.56648475
• Log P: 3.6677415
• 摩尔折射率: 132.5007 cm^3
• 极化性: 51.917637 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: 3.35
• LOG S: -3.75
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12