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

• ChemBase编号: 659693
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n1c(scc1CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O2S/c1-21-20-22-17(13-26-20)11-23-7-8-25-19(12-23)16-4-3-15-10-18(24-2)6-5-14(15)9-16/h3-6,9-10,13,19H,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: RUWJNSKCGKAAGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.659483
• LogD (pH = 7.4): 3.195755
• Log P: 3.2094805
• 摩尔折射率: 105.2247 cm^3
• 极化性: 41.37786 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.17
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5