[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 580494
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(noc1CN(Cc1nc2c(s1)CCCC2)C)C1CC1
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H20N4OS/c1-19(8-13-17-15(18-20-13)10-6-7-10)9-14-16-11-4-2-3-5-12(11)21-14/h10H,2-9H2,1H3
• InChIKey: JLSMRAKJZJSEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8926554
• LogD (pH = 7.4): 3.0657878
• Log P: 3.0685089
• 摩尔折射率: 82.7119 cm^3
• 极化性: 31.084927 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.96
• LOG S: -2.57
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5