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

• ChemBase编号: 462556
• 分子式: C22H22N2O3S
• 平均质量: 394.48668
• 单一同位素质量: 394.13511357
• SMILES: N1(C(=O)c2cc(ncc2)CC)Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C22H22N2O3S/c1-3-18-11-15(6-7-23-18)22(26)24-8-9-27-21-17(13-24)10-16(12-19(21)25)20-5-4-14(2)28-20/h4-7,10-12,25H,3,8-9,13H2,1-2H3
• InChIKey: DCHFDFWCQPYQCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.037562
• LogD (pH = 7.4): 4.0440416
• Log P: 4.0474176
• 摩尔折射率: 110.1614 cm^3
• 极化性: 42.893173 Å^3
• 极化表面积: 62.66 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: 2.65
• LOG S: -4.34
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3