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

• ChemBase编号: 837466
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c(s2)CCCC3)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N3OS/c1-11-9-13(18-20-11)14-6-4-8-19(14)10-16-17-12-5-2-3-7-15(12)21-16/h9,14H,2-8,10H2,1H3
• InChIKey: GRAUVNAPTAPFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-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): 2.210345
• LogD (pH = 7.4): 3.058118
• Log P: 3.0930169
• 摩尔折射率: 84.101 cm^3
• 极化性: 31.933676 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 3.34
• LOG S: -3.26
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3