7-(3,6-dimethylpyrazin-2-yl)-4-[2-(2-hydroxyethoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 614660
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCOCCO
• Canonical SMILES: OCCOCCN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H25N3O4/c1-13-11-20-14(2)18(21-13)15-9-16-12-22(3-6-25-8-5-23)4-7-26-19(16)17(24)10-15/h9-11,23-24H,3-8,12H2,1-2H3
• InChIKey: NYTHEFJJXWIFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(2-hydroxyethoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(2-hydroxyethoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(2-hydroxyethoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.410268
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9886486
• LogD (pH = 7.4): 0.2862727
• Log P: 0.4052747
• 摩尔折射率: 98.045 cm^3
• 极化性: 39.290947 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.03
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 6