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

• ChemBase编号: 535674
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nc2c(s1)CCCC2)c1n(Cc2noc(c2)C2CC2)ccn1
• Canonical SMILES: C1CCc2c(C1)sc(n2)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H18N4OS/c1-2-4-15-13(3-1)19-17(23-15)16-18-7-8-21(16)10-12-9-14(22-20-12)11-5-6-11/h7-9,11H,1-6,10H2
• InChIKey: AZFRIUBQGHLOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{1-[(5-cyclopropylisoxazol-3-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3511727
• LogD (pH = 7.4): 3.391447
• Log P: 3.3919904
• 摩尔折射率: 109.0569 cm^3
• 极化性: 33.095066 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 4.85
• LOG S: -5.72
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4