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

• ChemBase编号: 410993
• 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)CNCCc1ncccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1ccccn1
• InChI: InChI=1S/C26H33N3O3/c1-29(18-21-8-4-3-5-9-21)19-24(30)20-32-26-16-22(11-12-25(26)31-2)17-27-15-13-23-10-6-7-14-28-23/h3-12,14,16,24,27,30H,13,15,17-20H2,1-2H3
• InChIKey: FMOOTGIWEJFWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(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): -2.918207
• LogD (pH = 7.4): 0.062329054
• Log P: 3.1543202
• 摩尔折射率: 127.4595 cm^3
• 极化性: 50.151367 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: -3.42
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12