1-(2-methoxy-4-{[(thiophen-3-ylmethyl)amino]methyl}phenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 440775
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: c1(cscc1)CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2cscc2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H28N2O4S/c1-24-20-10-16(11-21-12-17-4-9-27-15-17)2-3-19(20)26-14-18(23)13-22-5-7-25-8-6-22/h2-4,9-10,15,18,21,23H,5-8,11-14H2,1H3
• InChIKey: ZCBODNKRSUVDJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0241346
• LogD (pH = 7.4): 0.62955934
• Log P: 1.8909763
• 摩尔折射率: 107.0069 cm^3
• 极化性: 41.98107 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.89
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9