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

• ChemBase编号: 656579
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: N1(c2nccnc2C)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1nccnc1C
• InChI: InChI=1S/C19H17ClN4O2/c1-12-19(22-5-4-21-12)24-6-7-26-18-14(11-24)8-13(9-17(18)25)16-3-2-15(20)10-23-16/h2-5,8-10,25H,6-7,11H2,1H3
• InChIKey: URBAMARPEBKPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.96

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.454331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8822584
• LogD (pH = 7.4): 2.8791358
• Log P: 2.882932
• 摩尔折射率: 99.5776 cm^3
• 极化性: 39.03384 Å^3
• 极化表面积: 71.37 Å^2