1-(5-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 654909
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cn1cc(cc1CN1CCCN(CC1)c1nc2c(s1)cccc2)C(=O)C
• InChI: InChI=1S/C20H24N4OS/c1-15(25)16-12-17(22(2)13-16)14-23-8-5-9-24(11-10-23)20-21-18-6-3-4-7-19(18)26-20/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: JHCWRSYQUSHIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-1-methylpyrrol-3-yl)ethanone
• 别名: 1-(5-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.652507
• LogD (pH = 7.4): 3.1201794
• Log P: 3.318527
• 摩尔折射率: 106.4945 cm^3
• 极化性: 41.398468 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4