5-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 558450
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl)C)C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H18ClN3O4/c1-18-12(15(22)19(2)16(18)23)8-14(21)20-5-6-24-13-4-3-11(17)7-10(13)9-20/h3-4,7,12H,5-6,8-9H2,1-2H3
• InChIKey: XSYUACCCKQBVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.17326
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56381506
• LogD (pH = 7.4): 0.563815
• Log P: 0.5638151
• 摩尔折射率: 86.896 cm^3
• 极化性: 33.577694 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.08
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2