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

• ChemBase编号: 463622
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: n1c(sc2c1CCCC2)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H26N4S/c1-2-7-18-17(6-1)21-19(24-18)15-23-10-4-9-22(11-12-23)14-16-5-3-8-20-13-16/h3,5,8,13H,1-2,4,6-7,9-12,14-15H2
• InChIKey: LGKWMHOTXZYEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-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): -0.046139535
• LogD (pH = 7.4): 1.7387444
• Log P: 2.5190914
• 摩尔折射率: 99.5038 cm^3
• 极化性: 38.482254 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.0
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4