1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3-methylimidazolidin-2-one

• ChemBase编号: 489068
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(CC(=O)N2Cc3c(OCCC2)c(OC)ccc3)CCN1C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1CCN(C1=O)C
• InChI: InChI=1S/C17H23N3O4/c1-18-8-9-20(17(18)22)12-15(21)19-7-4-10-24-16-13(11-19)5-3-6-14(16)23-2/h3,5-6H,4,7-12H2,1-2H3
• InChIKey: ZDMWDDNHYPWXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3-methylimidazolidin-2-one
• IUPAC传统名: 1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]-3-methylimidazolidin-2-one
• 别名: 1-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-3-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.379171
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22469634
• LogD (pH = 7.4): -0.22469634
• Log P: -0.22469634
• 摩尔折射率: 88.896 cm^3
• 极化性: 34.081055 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.02
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3