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

• ChemBase编号: 720634
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N3O5/c1-23-12-5-2-4-11-9-18(6-3-7-24-15(11)12)14(21)10-19-13(20)8-17-16(19)22/h2,4-5H,3,6-10H2,1H3,(H,17,22)
• InChIKey: IZUKKHADPLZLLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.705893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81058645
• LogD (pH = 7.4): -0.81060743
• Log P: -0.8105862
• 摩尔折射率: 84.0784 cm^3
• 极化性: 32.376865 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.1
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3