1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 363474
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CN2C(=O)NC(=O)C2)CCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O3S/c23-14-10-22(16(25)19-14)11-15(24)20-6-3-7-21(9-8-20)17-18-12-4-1-2-5-13(12)26-17/h1-2,4-5H,3,6-11H2,(H,19,23,25)
• InChIKey: WWRXWCMNLCVIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5140314
• LogD (pH = 7.4): 0.5119255
• Log P: 0.5145239
• 摩尔折射率: 95.601 cm^3
• 极化性: 37.393284 Å^3
• 极化表面积: 85.85 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: 1
• Log P: 0.4
• LOG S: -2.26
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3