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

• ChemBase编号: 434296
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(scc(c1)CN1Cc2c(OCCC1)c(OC)ccc2)C(=O)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO3S/c1-13(20)17-9-14(12-23-17)10-19-7-4-8-22-18-15(11-19)5-3-6-16(18)21-2/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3
• InChIKey: DSVYFJYRIPXAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.572802
• LogD (pH = 7.4): 2.6219926
• Log P: 2.6827369
• 摩尔折射率: 92.3288 cm^3
• 极化性: 35.521664 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.68
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4