1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea

• ChemBase编号: 678085
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCc1nc2n(c1)CCS2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(C(=O)N2C)C)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H19N5O3S/c1-10-15(23)21(2)13-4-3-11(7-14(13)25-10)19-16(24)18-8-12-9-22-5-6-26-17(22)20-12/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,18,19,24)
• InChIKey: MWBCNZTZLFTSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.271982
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0657226
• LogD (pH = 7.4): 1.1071364
• Log P: 1.107693
• 摩尔折射率: 99.2796 cm^3
• 极化性: 37.26355 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.82
• LOG S: -2.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3