2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 644117
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC(=O)N)csc2c1cccc2
• Canonical SMILES: NC(=O)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H18N2O3S/c20-18(23)10-21-5-6-24-19-13(9-21)7-12(8-16(19)22)15-11-25-17-4-2-1-3-14(15)17/h1-4,7-8,11,22H,5-6,9-10H2,(H2,20,23)
• InChIKey: ZGPSAUZVKXQOQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.599438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0352986
• LogD (pH = 7.4): 2.463912
• Log P: 2.476172
• 摩尔折射率: 97.4589 cm^3
• 极化性: 39.939415 Å^3
• 极化表面积: 75.79 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: 3.45
• LOG S: -4.73
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3