4-(6-methylpyridine-2-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 641621
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: N1(C(=O)c2nc(ccc2)C)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H20N2O3S/c1-13-4-3-5-17(22-13)21(25)23-8-9-26-20-16(12-23)10-15(11-18(20)24)19-7-6-14(2)27-19/h3-7,10-11,24H,8-9,12H2,1-2H3
• InChIKey: BFPJRBIKTNQZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridine-2-carbonyl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(6-methylpyridine-2-carbonyl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(6-methylpyridin-2-yl)carbonyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5210905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.732606
• LogD (pH = 7.4): 3.7294803
• Log P: 3.732732
• 摩尔折射率: 105.1625 cm^3
• 极化性: 41.05807 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2