1-(5-{[benzyl(ethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 394845
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccccc2)CC)OC)O)CCN(CCC1)C
• Canonical SMILES: CCN(Cc1ccccc1)Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC
• InChI: InChI=1S/C26H39N3O3/c1-4-28(18-22-9-6-5-7-10-22)19-23-11-12-25(31-3)26(17-23)32-21-24(30)20-29-14-8-13-27(2)15-16-29/h5-7,9-12,17,24,30H,4,8,13-16,18-21H2,1-3H3
• InChIKey: JDUYGPYWTWAFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3984122
• LogD (pH = 7.4): -0.042565603
• Log P: 2.97597
• 摩尔折射率: 131.7854 cm^3
• 极化性: 51.540764 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -1.61
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9