4-[(2-aminopyridin-3-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 741578
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1c(nccc1)N
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1cccnc1N
• InChI: InChI=1S/C20H21N3O2S/c1-13-4-5-18(26-13)15-9-16-12-23(7-8-25-19(16)17(24)10-15)11-14-3-2-6-22-20(14)21/h2-6,9-10,24H,7-8,11-12H2,1H3,(H2,21,22)
• InChIKey: MRLIDTXQLVNTGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.523047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5612605
• LogD (pH = 7.4): 3.5713341
• Log P: 3.6244476
• 摩尔折射率: 105.6278 cm^3
• 极化性: 40.964016 Å^3
• 极化表面积: 71.61 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: 2
• Log P: 2.53
• LOG S: -3.03
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3