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

• ChemBase编号: 642078
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c12c(OCCCN(C1)Cc1scc(C#CCO)c1)c(OC)ccc2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C19H21NO3S/c1-22-18-7-2-6-16-12-20(8-4-10-23-19(16)18)13-17-11-15(14-24-17)5-3-9-21/h2,6-7,11,14,21H,4,8-10,12-13H2,1H3
• InChIKey: DZHZXEZDWNMQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54744774
• LogD (pH = 7.4): 2.2799096
• Log P: 2.8315835
• 摩尔折射率: 94.3738 cm^3
• 极化性: 36.80508 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: 2.44
• LOG S: -2.78
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5