5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 679986
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCc2c(C1)sc(n2)N)C
• InChI: InChI=1S/C17H17ClN4OS/c1-10-14(20-16(23-10)11-3-2-4-12(18)7-11)8-22-6-5-13-15(9-22)24-17(19)21-13/h2-4,7H,5-6,8-9H2,1H3,(H2,19,21)
• InChIKey: VHOWEQRHZAMMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.752905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8592386
• LogD (pH = 7.4): 3.1035361
• Log P: 3.2071235
• 摩尔折射率: 106.3546 cm^3
• 极化性: 36.813904 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.44
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3