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

• ChemBase编号: 437823
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)CC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CCC1(CCC(=O)N2CCCOc3c(C2)cccc3OC)CCC(=O)N1
• InChI: InChI=1S/C20H28N2O4/c1-3-20(10-8-17(23)21-20)11-9-18(24)22-12-5-13-26-19-15(14-22)6-4-7-16(19)25-2/h4,6-7H,3,5,8-14H2,1-2H3,(H,21,23)
• InChIKey: MTCZVSUMCLYTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
• IUPAC传统名: 5-ethyl-5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]pyrrolidin-2-one
• 别名: 5-ethyl-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: 13.989328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2248886
• LogD (pH = 7.4): 1.2248889
• Log P: 1.224889
• 摩尔折射率: 98.6803 cm^3
• 极化性: 38.435787 Å^3
• 极化表面积: 67.87 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: 1.41
• LOG S: -1.61
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3