2-{4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase编号: 341984
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H21N5OS/c1-2-7-16(8-3-1)20-23-19(27-24-20)15-25-11-6-12-26(14-13-25)21-22-17-9-4-5-10-18(17)28-21/h1-5,7-10H,6,11-15H2
• InChIKey: DOROYKAHMBHINW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2804482
• LogD (pH = 7.4): 4.735204
• Log P: 4.924911
• 摩尔折射率: 121.9129 cm^3
• 极化性: 43.579334 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.03
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4