4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 583436
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(noc1CCN(C2)Cc1nc(sc1)NC)c1cc(OC)ccc1
• Canonical SMILES: CNc1scc(n1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C18H20N4O2S/c1-19-18-20-13(11-25-18)9-22-7-6-16-15(10-22)17(21-24-16)12-4-3-5-14(8-12)23-2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,20)
• InChIKey: BMRSDGFVQBVXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5626
• LogD (pH = 7.4): 2.4667192
• Log P: 2.5075464
• 摩尔折射率: 99.5335 cm^3
• 极化性: 38.201572 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.71
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 5