7-(3-chlorophenyl)-4-[3-(dimethylamino)pyrazin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 706560
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)c(nccn1)N(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1nccnc1N(C)C
• InChI: InChI=1S/C21H21ClN4O2/c1-25(2)20-21(24-7-6-23-20)26-8-9-28-19-16(13-26)10-15(12-18(19)27)14-4-3-5-17(22)11-14/h3-7,10-12,27H,8-9,13H2,1-2H3
• InChIKey: YLDRPBLGANOKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[3-(dimethylamino)pyrazin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[3-(dimethylamino)pyrazin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[3-(dimethylamino)pyrazin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2853127
• LogD (pH = 7.4): 4.283408
• Log P: 4.2858853
• 摩尔折射率: 112.2571 cm^3
• 极化性: 42.9678 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.39
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3