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

• ChemBase编号: 514202
• 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)ncoc1C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncoc1C)c1csc2c1cccc2
• InChI: InChI=1S/C22H18N2O4S/c1-13-20(23-12-28-13)22(26)24-6-7-27-21-15(10-24)8-14(9-18(21)25)17-11-29-19-5-3-2-4-16(17)19/h2-5,8-9,11-12,25H,6-7,10H2,1H3
• InChIKey: MBCLGUOUZVHHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(5-methyl-1,3-oxazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(5-methyl-1,3-oxazol-4-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): 3.4134686
• LogD (pH = 7.4): 3.4107776
• Log P: 3.413503
• 摩尔折射率: 109.9809 cm^3
• 极化性: 43.687103 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: 3.15
• LOG S: -4.85
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2