1-[3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 452401
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: s1c(ccc1C)CNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1ccc(s1)C
• InChI: InChI=1S/C20H28N2O3S/c1-16-5-6-20(26-16)13-21-12-17-3-2-4-19(11-17)25-15-18(23)14-22-7-9-24-10-8-22/h2-6,11,18,21,23H,7-10,12-15H2,1H3
• InChIKey: KRNITARJGLPHBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[3-({[(5-methyl-2-thienyl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2191108
• LogD (pH = 7.4): 1.4827422
• Log P: 2.826948
• 摩尔折射率: 105.3841 cm^3
• 极化性: 41.215805 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.48
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9