2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one

• ChemBase编号: 615099
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H26N2O4/c1-4-17-18(10-9-15(2)22-17)27-14-20(24)23-11-6-12-26-21-16(13-23)7-5-8-19(21)25-3/h5,7-10H,4,6,11-14H2,1-3H3
• InChIKey: XOAPJDUFDFBNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)ethanone
• 别名: 5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 16.538404
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3621867
• LogD (pH = 7.4): 1.9597583
• Log P: 1.9771365
• 摩尔折射率: 102.3098 cm^3
• 极化性: 39.80014 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.69
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5