2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase编号: 640936
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c12c(c(cc(c3sccc3)c1)OC)OCCN(C2)CC(=O)Nc1noc(c1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC(=O)Nc1noc(c1)C)c1cccs1
• InChI: InChI=1S/C20H21N3O4S/c1-13-8-18(22-27-13)21-19(24)12-23-5-6-26-20-15(11-23)9-14(10-16(20)25-2)17-4-3-7-28-17/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: YNQIOHMULITLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC传统名: 2-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7394395
• LogD (pH = 7.4): 2.9200387
• Log P: 2.922998
• 摩尔折射率: 108.8513 cm^3
• 极化性: 41.679134 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.35
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 5