2-(1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 728830
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(nc2c(s1)CCCC2)c1n(Cc2cc(no2)c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1noc(c1)Cn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H17N5OS/c1-2-6-17-15(5-1)22-19(26-17)18-21-8-9-24(18)12-14-10-16(23-25-14)13-4-3-7-20-11-13/h3-4,7-11H,1-2,5-6,12H2
• InChIKey: ZZURXWLUDMZASC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3660507
• LogD (pH = 7.4): 3.4218469
• Log P: 3.4225922
• 摩尔折射率: 119.7208 cm^3
• 极化性: 38.398926 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.36
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4