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

• ChemBase编号: 649682
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CNC2CCCCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNC1CCCCC1
• InChI: InChI=1S/C23H39N3O3/c1-25-11-6-12-26(14-13-25)17-21(27)18-29-23-15-19(9-10-22(23)28-2)16-24-20-7-4-3-5-8-20/h9-10,15,20-21,24,27H,3-8,11-14,16-18H2,1-2H3
• InChIKey: WSEUZNTUVMODPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.25587
• LogD (pH = 7.4): -1.8065349
• Log P: 2.3109117
• 摩尔折射率: 118.1437 cm^3
• 极化性: 46.72987 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -1.61
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8