5-[3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase编号: 579764
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H21N3O5/c1-24-13-5-2-4-11-10-20(8-3-9-25-15(11)13)14(21)7-6-12-16(22)19-17(23)18-12/h2,4-5,12H,3,6-10H2,1H3,(H2,18,19,22,23)
• InChIKey: WDWZDJMJIJHAMX-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]imidazolidine-2,4-dione
• IUPAC传统名: 5-[3-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-oxopropyl]imidazolidine-2,4-dione
• 别名: 5-[3-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3-oxopropyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.634873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2966636
• LogD (pH = 7.4): -0.29912463
• Log P: -0.29663202
• 摩尔折射率: 88.3814 cm^3
• 极化性: 34.203537 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.16
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4