4-[5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 516825
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C21H23NO5/c1-21(2,24)11-10-16-8-9-18(27-16)20(23)22-12-5-13-26-19-15(14-22)6-4-7-17(19)25-3/h4,6-9,24H,5,12-14H2,1-3H3
• InChIKey: BTCPFLKZQRICMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)furan-2-yl]-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-2-furyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.583855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9526973
• LogD (pH = 7.4): 1.952697
• Log P: 1.9526973
• 摩尔折射率: 99.1384 cm^3
• 极化性: 38.211323 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 4