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

• ChemBase编号: 670055
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(CC(COc2c(ccc(c2)CNC2CCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNC1CCC1
• InChI: InChI=1S/C21H35N3O3/c1-23-9-4-10-24(12-11-23)15-19(25)16-27-21-13-17(7-8-20(21)26-2)14-22-18-5-3-6-18/h7-8,13,18-19,22,25H,3-6,9-12,14-16H2,1-2H3
• InChIKey: DACUKLGHZXQNET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.105686
• LogD (pH = 7.4): -2.3580568
• Log P: 1.4217743
• 摩尔折射率: 108.9417 cm^3
• 极化性: 43.043907 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: 0.97
• LOG S: -0.96
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8