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

• ChemBase编号: 226394
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CN1C(=O)[C@H](C)NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)8-17-14(20)9-19-13-7-5-4-6-12(13)15(21)18-11(3)16(19)22/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,21)/t11-/m0/s1
• InChIKey: WAVABXLKLKJGHR-NSHDSACASA-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-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[(3S)-3-methyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164282304
• PubChem CID: 71692335

理论计算性质

• Acid pKa: 14.364952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5584518
• LogD (pH = 7.4): 0.5584518
• Log P: 0.55845183
• 摩尔折射率: 82.4945 cm^3
• 极化性: 31.439928 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 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