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

• ChemBase编号: 404484
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CNC2CCCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNC1CCCC1
• InChI: InChI=1S/C22H37N3O3/c1-24-10-5-11-25(13-12-24)16-20(26)17-28-22-14-18(8-9-21(22)27-2)15-23-19-6-3-4-7-19/h8-9,14,19-20,23,26H,3-7,10-13,15-17H2,1-2H3
• InChIKey: CHRQYRKJTQFIER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078879
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.694665
• LogD (pH = 7.4): -2.1841521
• Log P: 1.8663429
• 摩尔折射率: 113.5427 cm^3
• 极化性: 44.886734 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: 1.53
• LOG S: -1.28
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8