7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 418141
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1c[nH]cn1
• InChI: InChI=1S/C18H17ClN4O2/c19-14-1-2-16(21-7-14)12-5-13-9-23(10-15-8-20-11-22-15)3-4-25-18(13)17(24)6-12/h1-2,5-8,11,24H,3-4,9-10H2,(H,20,22)
• InChIKey: OORJEKSCORCKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(1H-imidazol-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• 极化性: 38.09997 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.455827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6260531
• LogD (pH = 7.4): 2.3479247
• Log P: 2.388804
• 摩尔折射率: 95.5331 cm^3

Provided by Chembridge

• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.6