3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 350665
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1cc2c(C(=O)OC2)cc1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C17H17N3O3S/c1-9-18-15-13(3-2-4-14(15)24-9)20-17(22)19-11-5-6-12-10(7-11)8-23-16(12)21/h5-7,13H,2-4,8H2,1H3,(H2,19,20,22)
• InChIKey: XOZQOWFABGYDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1-(1-oxo-3H-2-benzofuran-5-yl)urea
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.671596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.514331
• LogD (pH = 7.4): 2.516979
• Log P: 2.517015
• 摩尔折射率: 91.0088 cm^3
• 极化性: 33.93979 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.4
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 2