5-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 406819
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N1)CCC(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C26H32N2O5/c1-31-21-8-3-6-19(16-21)17-26(12-10-23(29)27-26)13-11-24(30)28-14-5-15-33-25-20(18-28)7-4-9-22(25)32-2/h3-4,6-9,16H,5,10-15,17-18H2,1-2H3,(H,27,29)
• InChIKey: PXMNVBKCCXKUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• 别名: 5-(3-methoxybenzyl)-5-[3-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3-oxopropyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.914602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2010212
• LogD (pH = 7.4): 2.2010217
• Log P: 2.2010217
• 摩尔折射率: 125.2385 cm^3
• 极化性: 48.69701 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.71
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5