1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

• ChemBase编号: 747040
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H20N4O3S/c23-16-10-25-14-9-11(5-6-12(14)21-16)20-18(24)19-8-7-17-22-13-3-1-2-4-15(13)26-17/h5-6,9H,1-4,7-8,10H2,(H,21,23)(H2,19,20,24)
• InChIKey: OFWGERKNBQBZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.662529
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0337086
• LogD (pH = 7.4): 2.034477
• Log P: 2.0345094
• 摩尔折射率: 100.1054 cm^3
• 极化性: 36.932537 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4