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

• ChemBase编号: 500468
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O5/c1-23-12-5-2-4-10-9-19(6-3-7-24-14(10)12)13(20)8-11-15(21)18-16(22)17-11/h2,4-5,11H,3,6-9H2,1H3,(H2,17,18,21,22)
• InChIKey: NFTGPKCMJVXCMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5853255
• LogD (pH = 7.4): -0.5878466
• Log P: -0.58529323
• 摩尔折射率: 83.6264 cm^3
• 极化性: 32.376865 Å^3
• 极化表面积: 96.97 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: 2
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 3