2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 498862
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nc(cs1)C(=O)N)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H19N3O3S/c1-24-15-5-4-12-8-14(3-2-13(12)9-15)17-10-22(6-7-25-17)19-21-16(11-26-19)18(20)23/h2-5,8-9,11,17H,6-7,10H2,1H3,(H2,20,23)
• InChIKey: IJPCVZYVUZTDBZ-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-thiazole-4-carboxamide
• IUPAC传统名: 2-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.210562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0583673
• LogD (pH = 7.4): 3.0583684
• Log P: 3.0583682
• 摩尔折射率: 100.1454 cm^3
• 极化性: 39.020176 Å^3
• 极化表面积: 77.68 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: 1.49
• LOG S: -3.17
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 4