methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 692062
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(sc2c1CCCC2)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H20N4OS/c1-22(12-18-20-15-4-2-3-5-17(15)24-18)11-14-10-16(21-23-14)13-6-8-19-9-7-13/h6-10H,2-5,11-12H2,1H3
• InChIKey: UGMXETIPIJOEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(4-pyridinyl)-5-isoxazolyl]-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): 1.8477063
• LogD (pH = 7.4): 2.8733351
• Log P: 2.9296343
• 摩尔折射率: 94.672 cm^3
• 极化性: 37.253796 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: 2.94
• LOG S: -3.19
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5