2-[2-(morpholin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 649179
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(nc2c(s1)CCCC2)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccccc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H22N2OS/c1-2-6-15(14(5-1)13-20-9-11-21-12-10-20)18-19-16-7-3-4-8-17(16)22-18/h1-2,5-6H,3-4,7-13H2
• InChIKey: BBOWBSMRSNBQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-[2-(morpholin-4-ylmethyl)phenyl]-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): 2.4415362
• LogD (pH = 7.4): 3.723238
• Log P: 3.8383148
• 摩尔折射率: 100.9817 cm^3
• 极化性: 35.546074 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.56
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3