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

• ChemBase编号: 437691
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)Cc1nccn1C
• InChI: InChI=1S/C19H19ClN4O2/c1-23-5-4-21-18(23)12-24-6-7-26-19-14(11-24)8-13(9-17(19)25)16-3-2-15(20)10-22-16/h2-5,8-10,25H,6-7,11-12H2,1H3
• InChIKey: SUQCEDBXYCJNGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4558115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9701557
• LogD (pH = 7.4): 2.577514
• Log P: 2.6041746
• 摩尔折射率: 100.279 cm^3
• 极化性: 39.86089 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.49
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3