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

• ChemBase编号: 863820
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-13-1-2-14(21-9-13)11-7-12-10-22(4-3-20-17(19)24)5-6-25-16(12)15(23)8-11/h1-2,7-9,23H,3-6,10H2,(H3,19,20,24)
• InChIKey: LVORYSGIVWJSFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4211972
• LogD (pH = 7.4): 1.3425013
• Log P: 1.3896463
• 摩尔折射率: 94.5582 cm^3
• 极化性: 37.7358 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: 0.74
• LOG S: -2.48
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 4