2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase编号: 224740
• 分子式: C18H14F3N3O4
• 平均质量: 393.3166696
• 单一同位素质量: 393.0936406
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H14F3N3O4/c19-18(20,21)28-11-7-5-10(6-8-11)22-15(25)9-14-17(27)23-13-4-2-1-3-12(13)16(26)24-14/h1-8,14H,9H2,(H,22,25)(H,23,27)(H,24,26)/t14-/m1/s1
• InChIKey: FMWZAKOXNSNVDD-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

登记号

• PubChem SID: 164280650
• PubChem CID: 52905263

理论计算性质

• Acid pKa: 12.016384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4289672
• LogD (pH = 7.4): 3.4289575
• Log P: 3.4289675
• 摩尔折射率: 90.2139 cm^3
• 极化性: 33.782166 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds