4-{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 391412
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25NO3S/c1-21(2,23)11-10-17-8-9-18(26-17)15-22-12-5-13-25-20-16(14-22)6-4-7-19(20)24-3/h4,6-9,23H,5,12-15H2,1-3H3
• InChIKey: HKUXSXJCDVHHFE-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-benzoxazocin-5-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-{5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-2-thienyl}-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4780881
• LogD (pH = 7.4): 3.1839378
• Log P: 3.6611748
• 摩尔折射率: 103.2149 cm^3
• 极化性: 40.49539 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.21
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5