(5S)-5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase编号: 719901
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C15H16ClN3O4/c16-10-1-3-12-9(7-10)8-19(5-6-23-12)13(20)4-2-11-14(21)18-15(22)17-11/h1,3,7,11H,2,4-6,8H2,(H2,17,18,21,22)/t11-/m0/s1
• InChIKey: UZMMNJDWZJRAPY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]imidazolidine-2,4-dione
• 别名: (5S)-5-[3-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.629097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4050922
• LogD (pH = 7.4): 0.4025983
• Log P: 0.40512416
• 摩尔折射率: 81.8576 cm^3
• 极化性: 31.754425 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 0.55
• LOG S: -2.13
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3