2-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}-1,3-benzothiazole

• ChemBase编号: 751471
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(nc2c(s1)cccc2)OC(CN1CCN(CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc2c(s1)cccc2)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H27N3OS/c1-3-4-8-16(15-22-12-7-11-21(2)13-14-22)23-19-20-17-9-5-6-10-18(17)24-19/h3,5-6,9-10,16H,1,4,7-8,11-15H2,2H3
• InChIKey: RJGAUFHSQDJGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}-1,3-benzothiazole
• IUPAC传统名: 2-{[1-(4-methyl-1,4-diazepan-1-yl)hex-5-en-2-yl]oxy}-1,3-benzothiazole
• 别名: 2-({1-[(4-methyl-1,4-diazepan-1-yl)methyl]pent-4-en-1-yl}oxy)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69889426
• LogD (pH = 7.4): 2.337243
• Log P: 4.090021
• 摩尔折射率: 100.1887 cm^3
• 极化性: 40.520348 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.78
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7