7-(1-benzothiophen-3-yl)-4-(3-methyl-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 434321
• 分子式: C22H18N2O4S
• 平均质量: 406.45432
• 单一同位素质量: 406.09872807
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H18N2O4S/c1-13-8-19(28-23-13)22(26)24-6-7-27-21-15(11-24)9-14(10-18(21)25)17-12-29-20-5-3-2-4-16(17)20/h2-5,8-10,12,25H,6-7,11H2,1H3
• InChIKey: ZDYVBLVBQVTACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(3-methyl-1,2-oxazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(3-methylisoxazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5979595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.302081
• LogD (pH = 7.4): 3.2993913
• Log P: 3.3021166
• 摩尔折射率: 110.4048 cm^3
• 极化性: 43.687515 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.65
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2