{2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea

• ChemBase编号: 711539
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O3S/c20-19(25)21-5-6-23-7-8-26-17-13(11-23)9-12(10-15(17)24)18-22-14-3-1-2-4-16(14)27-18/h1-4,9-10,24H,5-8,11H2,(H3,20,21,25)
• InChIKey: YVXSQZJCVUSSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}urea
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethylurea
• 别名: N-{2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.3124485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4702668
• LogD (pH = 7.4): 2.110475
• Log P: 2.1351945
• 摩尔折射率: 113.3184 cm^3
• 极化性: 41.36351 Å^3
• 极化表面积: 100.71 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: 5
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.97
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 4