1-[benzyl(methyl)amino]-3-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 415316
• 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)CN(Cc1ccncc1)CC)OC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN(Cc1ccccc1)C)O)OC)Cc1ccncc1
• InChI: InChI=1S/C27H35N3O3/c1-4-30(18-23-12-14-28-15-13-23)19-24-10-11-26(32-3)27(16-24)33-21-25(31)20-29(2)17-22-8-6-5-7-9-22/h5-16,25,31H,4,17-21H2,1-3H3
• InChIKey: NQZXBOQXTJGZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(5-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(5-{[ethyl(4-pyridinylmethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9636161
• LogD (pH = 7.4): 1.5521346
• Log P: 3.5756915
• 摩尔折射率: 133.3256 cm^3
• 极化性: 52.07058 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 3.56
• LOG S: -2.78
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 11