10-methoxy-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 732438
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(onc(c1)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C16H20N2O3/c1-12-9-14(21-17-12)11-18-7-4-8-20-16-13(10-18)5-3-6-15(16)19-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3
• InChIKey: MNLSXRMQIUGKMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(3-methylisoxazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.058135968
• LogD (pH = 7.4): 1.4219152
• Log P: 1.6281247
• 摩尔折射率: 80.9471 cm^3
• 极化性: 30.866003 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.76
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3