{2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol

• ChemBase编号: 496692
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(nc(cs1)CO)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1scc(n1)CO
• InChI: InChI=1S/C19H20N2O3S/c1-23-17-5-4-13-8-15(3-2-14(13)9-17)18-10-21(6-7-24-18)19-20-16(11-22)12-25-19/h2-5,8-9,12,18,22H,6-7,10-11H2,1H3
• InChIKey: XCNIDEPNMLMXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol
• 别名: {2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.98868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1358006
• LogD (pH = 7.4): 3.1359973
• Log P: 3.136
• 摩尔折射率: 97.7327 cm^3
• 极化性: 38.623867 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.32
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4