2-[(3S)-3-methyl-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(3-methylbutyl)acetamide

• ChemBase编号: 226251
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)8-9-18-15(21)10-20-14-7-5-4-6-13(14)16(22)19-12(3)17(20)23/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,22)/t12-/m0/s1
• InChIKey: WDNYFOLDTKIDSG-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282161
• PubChem CID: 71692210

理论计算性质

• Acid pKa: 14.374687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9250667
• LogD (pH = 7.4): 0.9250667
• Log P: 0.92506677
• 摩尔折射率: 87.1725 cm^3
• 极化性: 33.274796 Å^3
• 极化表面积: 78.51 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