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

• ChemBase编号: 646104
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1c(sc2c1CCCC2)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: c1ccc(cn1)C1OCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H21N3OS/c1-2-6-16-14(5-1)19-17(22-16)12-20-8-9-21-15(11-20)13-4-3-7-18-10-13/h3-4,7,10,15H,1-2,5-6,8-9,11-12H2
• InChIKey: KIZJNJZAYXWEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9922659
• LogD (pH = 7.4): 2.4431095
• Log P: 2.4532788
• 摩尔折射率: 87.333 cm^3
• 极化性: 33.964756 Å^3
• 极化表面积: 38.25 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: 3.26
• LOG S: -1.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3