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

• ChemBase编号: 627622
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: N1(CC(COc2c(ccc(c2)CNC2CCCCCC2)OC)O)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CNC1CCCCCC1
• InChI: InChI=1S/C24H41N3O3/c1-26-12-7-13-27(15-14-26)18-22(28)19-30-24-16-20(10-11-23(24)29-2)17-25-21-8-5-3-4-6-9-21/h10-11,16,21-22,25,28H,3-9,12-15,17-19H2,1-2H3
• InChIKey: PYRURUKCOUUUBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07889
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.816556
• LogD (pH = 7.4): -1.4325304
• Log P: 2.7554803
• 摩尔折射率: 122.7447 cm^3
• 极化性: 48.573273 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: 2.65
• LOG S: -1.87
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8